Carperitide

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Also known as: 89213-87-6, Alpha-atriopeptin, Sun-4936, Atrial natriuretic peptide, 85637-73-6, Atrial natriuretic peptide-28 (human reduced)

Molecular Formula

C₁₂₇H₂₀₃N₄₅O₃₉S₃

Molecular Weight

3080.5 g/mol

InChI Key

NSQLIUXCMFBZME-MPVJKSABSA-N

1 2D Structure

Carperitide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52R)-52-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-19-(3-amino-3-oxopropyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2.1.2 InChI

InChI=1S/C127H203N45O39S3/c1-9-64(6)99-121(209)150-52-94(182)151-65(7)100(188)155-76(34-35-91(129)179)109(197)167-85(56-174)104(192)149-53-96(184)153-78(43-62(2)3)102(190)148-54-97(185)154-89(119(207)164-82(48-92(130)180)114(202)169-86(57-175)116(204)163-81(46-67-23-14-11-15-24-67)113(201)158-73(27-18-39-143-125(135)136)107(195)166-84(122(210)211)47-68-30-32-69(178)33-31-68)60-213-214-61-90(171-118(206)88(59-177)170-117(205)87(58-176)168-108(196)74(28-19-40-144-126(137)138)156-106(194)72(26-17-38-142-124(133)134)157-112(200)79(44-63(4)5)161-101(189)70(128)55-173)120(208)162-80(45-66-21-12-10-13-22-66)103(191)147-50-93(181)146-51-95(183)152-71(25-16-37-141-123(131)132)105(193)160-77(36-42-212-8)110(198)165-83(49-98(186)187)115(203)159-75(111(199)172-99)29-20-41-145-127(139)140/h10-15,21-24,30-33,62-65,70-90,99,173-178H,9,16-20,25-29,34-61,128H2,1-8H3,(H2,129,179)(H2,130,180)(H,146,181)(H,147,191)(H,148,190)(H,149,192)(H,150,209)(H,151,182)(H,152,183)(H,153,184)(H,154,185)(H,155,188)(H,156,194)(H,157,200)(H,158,201)(H,159,203)(H,160,193)(H,161,189)(H,162,208)(H,163,204)(H,164,207)(H,165,198)(H,166,195)(H,167,197)(H,168,196)(H,169,202)(H,170,205)(H,171,206)(H,172,199)(H,186,187)(H,210,211)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)(H4,139,140,145)/t64-,65-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,99-/m0/s1

2.1.3 InChI Key

NSQLIUXCMFBZME-MPVJKSABSA-N

2.1.4 Canonical SMILES

CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CO)N)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C

2.1.5 Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)CCSC)CCCNC(=N)N)CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)CC(C)C)CO)CCC(=O)N)C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alpha-atrial Natriuretic Peptide, Human

2. Alpha-hanp

3. Alpha-human Atrial Natriuretic Peptide

4. Atrial Natriuretic Peptide Precusor A, Human

5. Natriuretic Peptide Precursor A, Human

6. Nppa Protein, Human

2.2.2 Depositor-Supplied Synonyms

1. 89213-87-6

2. Alpha-atriopeptin

3. Sun-4936

4. Atrial Natriuretic Peptide

5. 85637-73-6

6. Atrial Natriuretic Peptide-28 (human Reduced)

7. Sun 4936

8. Atriopeptin

9. Alpha-human Atriopeptin

10. Atriopeptins

11. Cardionatrin

12. Atriopeptin-28 (human)

13. Alpha-atriopeptin (human)

14. Human Atriopeptin(1-28)

15. Auriculin (peptide)

16. Human Atriopeptin(99-126)

17. Ccris 4930

18. Atrial Natriuretic Peptide Human

19. Triopeptin (human Alpha-component)

20. Atrial Natriuretic Hormone

21. Atrial Natriuretic Peptides

22. Carperitide [usan:inn]

23. Alpha-human Atrial Natriuretic Hormone

24. Atrial Natriuretic Factor (99-126)

25. Natriuretic Peptides, Atrial

26. Atrial Natriuretic Peptide A

27. Unii-gz8fa500j0

28. Atrial Natriuretic Polypeptide

29. Alphahanf

30. Atrial Natriuretic Factor

31. Nppa Protein, Human

32. Anp 1-28,human

33. Schembl218549

34. Gz8fa500j0

35. Chembl2104386

36. Alpha-anf(1-28)-human

37. Chebi:135914

38. Dtxsid201346607

39. Bdbm50230986

40. Slrrsscfggrmdrigaqsglgcnsfry-oh

41. Atrial Natriuretic Peptide Carperitide

42. Akos024456845

43. Atriopeptin-33(rat), 1-de-l-leucine-2-de-l-alanine-3-deglycine-4-de-l-proline-5-de-l-arginine-17-l-methionine-

44. L-seryl-l-leucyl-l-arginyl-l-arginyl-l-seryl-l-seryl-l-cysteinyl-l-phenylalanylglycylglycyl-l-arginyl-l-methionyl-l-aspartyl-l-arginyl-l-isoleucylglycyl-l-alanyl-l-glutaminyl-l-serylglycyl-l-leucylglycyl-l-cysteinyl-l-asparaginyl-l-seryl-l-phenylalanyl-l-arginyl-l-tyrosine Cyclic(7->23)-disulfide

45. L-seryl-l-leucyl-l-arginyl-l-arginyl-l-seryl-l-seryl-l-cysteinyl-l-phenylalanylglycylglycyl-l-arginyl-l-methionyl-l-aspartyl-l-arginyl-l-isoleucylglycyl-l-alanyl-l-glutaminyl-l-serylglycyl-l-leucylglycyl-l-cysteinyl-l-asparaginyl-l-seryl-l-phenylalanyl-l-arginyl-l-tyrosine Cyclic(7-23)-disulfide

46. Atrial Natriuretic Factor (1-28) (human)

47. Atrial Natriuretic Peptide (1-28) (human, Porcine)

48. H-ser-leu-arg-arg-ser-ser-cys-phe-gly-gly-arg-met-asp-arg-ile-gly-ala-gln-ser-gly-leu-gly-cys-asn-ser-phe-arg-tyr-oh

2.3 Create Date

2007-07-03

3 Chemical and Physical Properties

Molecular Formula	C₁₂₇H₂₀₃N₄₅O₃₉S₃
Molecular Weight	3080.5 g/mol
XLogP3	-14.9
Hydrogen Bond Donor Count	53
Hydrogen Bond Acceptor Count	48
Rotatable Bond Count	75
Exact Mass	3079.4480502 g/mol
Monoisotopic Mass	3078.4446953 g/mol
Topological Polar Surface Area	1480 Å²
Heavy Atom Count	214
Formal Charge	0
Complexity	6940
Isotope Atom Count	0
Defined Atom Stereocenter Count	24
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1