Ensereptide

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Also known as: Ensereptide [inn], Unii-smv73kw49c, Smv73kw49c, Acetyl(human lactotransferrin-(15-39)-peptidamide), Chembl1213249, 254433-51-7

Molecular Formula

C₁₃₂H₂₁₇N₄₅O₃₃S₃

Molecular Weight

3058.6 g/mol

InChI Key

RGOYAPXMTXPMMR-VCYGAANBSA-N

1 2D Structure

Ensereptide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(3S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45R,50R,53S,56S,59S)-50-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-18-(4-aminobutyl)-27-(2-amino-2-oxoethyl)-33,39-bis(3-amino-3-oxopropyl)-42-benzyl-12,21,30-tris(3-carbamimidamidopropyl)-53-(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-24-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,52,55,58-heptadecaoxo-15,56-di(propan-2-yl)-47,48-dithia-1,7,10,13,16,19,22,25,28,31,34,37,40,43,51,54,57-heptadecazatricyclo[57.3.0.03,7]dohexacontan-45-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C132H217N45O33S3/c1-11-69(6)103(126(208)164-79(33-17-20-49-133)109(191)156-77(105(139)187)36-23-52-148-129(140)141)174-122(204)93-66-213-212-65-92(170-112(194)80(34-18-21-50-134)165-127(209)104(71(8)179)175-106(188)70(7)154-108(190)84(155-72(9)180)44-47-100(185)186)121(203)166-88(59-73-29-13-12-14-30-73)117(199)160-86(43-46-97(137)182)114(196)167-89(60-74-62-152-76-32-16-15-31-75(74)76)118(200)161-85(42-45-96(136)181)113(195)158-83(39-26-55-151-132(146)147)111(193)168-90(61-98(138)183)119(201)162-87(48-58-211-10)115(197)159-82(38-25-54-150-131(144)145)110(192)157-81(35-19-22-51-135)116(198)172-101(67(2)3)124(206)163-78(37-24-53-149-130(142)143)107(189)153-63-99(184)176-56-28-41-95(176)128(210)177-57-27-40-94(177)123(205)173-102(68(4)5)125(207)169-91(64-178)120(202)171-93/h12-16,29-32,62,67-71,77-95,101-104,152,178-179H,11,17-28,33-61,63-66,133-135H2,1-10H3,(H2,136,181)(H2,137,182)(H2,138,183)(H2,139,187)(H,153,189)(H,154,190)(H,155,180)(H,156,191)(H,157,192)(H,158,195)(H,159,197)(H,160,199)(H,161,200)(H,162,201)(H,163,206)(H,164,208)(H,165,209)(H,166,203)(H,167,196)(H,168,193)(H,169,207)(H,170,194)(H,171,202)(H,172,198)(H,173,205)(H,174,204)(H,175,188)(H,185,186)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t69-,70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,101-,102-,103-,104-/m0/s1

2.1.3 InChI Key

RGOYAPXMTXPMMR-VCYGAANBSA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)C)CCCNC(=N)N)C(C)C)CCCCN)CCCNC(=N)N)CCSC)CC(=O)N)CCCNC(=N)N)CCC(=O)N)CC4=CNC5=CC=CC=C54)CCC(=O)N)CC6=CC=CC=C6)NC(=O)C(CCCCN)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)C(C)C)CCCNC(=N)N)C(C)C)CCCCN)CCCNC(=N)N)CCSC)CC(=O)N)CCCNC(=N)N)CCC(=O)N)CC4=CNC5=CC=CC=C54)CCC(=O)N)CC6=CC=CC=C6)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ensereptide [inn]

2. Unii-smv73kw49c

3. Smv73kw49c

4. Acetyl(human Lactotransferrin-(15-39)-peptidamide)

5. Chembl1213249

6. 254433-51-7

2.3 Create Date

2011-02-17

3 Chemical and Physical Properties

Molecular Formula	C₁₃₂H₂₁₇N₄₅O₃₃S₃
Molecular Weight	3058.6 g/mol
XLogP3	-11.8
Hydrogen Bond Donor Count	46
Hydrogen Bond Acceptor Count	43
Rotatable Bond Count	72
Exact Mass	3057.5881129 g/mol
Monoisotopic Mass	3056.5847581 g/mol
Topological Polar Surface Area	1380 Å²
Heavy Atom Count	213
Formal Charge	0
Complexity	6930
Isotope Atom Count	0
Defined Atom Stereocenter Count	26
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1