AM000623

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Also known as: Bam-12p, Bam 12p, 75513-71-2, Bam12p, 6,7-arg-8-val-9-gly-10-arg-11-pro-12-glu-met-enkephalin, Mfcd00076689

Molecular Formula

C₆₂H₉₇N₂₁O₁₆S

Molecular Weight

1424.6 g/mol

InChI Key

LNSYPNFYYCUMEW-ALRMXQJESA-N

1 2D Structure

AM000623

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C62H97N21O16S/c1-34(2)50(57(96)75-33-48(87)76-42(15-9-26-72-62(68)69)58(97)83-27-10-16-45(83)56(95)81-43(59(98)99)21-22-49(88)89)82-54(93)40(14-8-25-71-61(66)67)79-52(91)39(13-7-24-70-60(64)65)78-53(92)41(23-28-100-3)80-55(94)44(30-35-11-5-4-6-12-35)77-47(86)32-73-46(85)31-74-51(90)38(63)29-36-17-19-37(84)20-18-36/h4-6,11-12,17-20,34,38-45,50,84H,7-10,13-16,21-33,63H2,1-3H3,(H,73,85)(H,74,90)(H,75,96)(H,76,87)(H,77,86)(H,78,92)(H,79,91)(H,80,94)(H,81,95)(H,82,93)(H,88,89)(H,98,99)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t38-,39-,40-,41-,42-,43-,44-,45-,50-/m0/s1

2.1.3 InChI Key

LNSYPNFYYCUMEW-ALRMXQJESA-N

2.1.4 Canonical SMILES

CC(C)C(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C(CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)C(CC3=CC=C(C=C3)O)N

2.1.5 Isomeric SMILES

CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 6,7-arg-8-val-9-gly-10-arg-11-pro-12-glu-met-enkephalin

2. Bam 12p

3. Bam-12p

4. Enkephalin-met, Arg(6,7)-val(8)-gly(9)-arg(10)-pro(11)-glu(12)-

5. Enkephalin-met, Arginyl(6,7)-valyl(8)-glycyl(9)-arginyl(10)-prolyl(11)-glu(12)-

6. Met-enkephalin, Arg(6,7)-val(8)-gly(9)-arg(10)-pro(11)-glu(12)-

7. Methionine-enkephalin, Arg(6,7)-val(8)-gly(9)-arg(10)-pro(11)-glu(12)-

2.2.2 Depositor-Supplied Synonyms

1. Bam-12p

2. Bam 12p

3. 75513-71-2

4. Bam12p

5. 6,7-arg-8-val-9-gly-10-arg-11-pro-12-glu-met-enkephalin

6. Mfcd00076689

7. Enkephalin-met, Arg(6,7)-val(8)-gly(9)-arg(10)-pro(11)-glu(12)-

8. Met-enkephalin, Arg(6,7)-val(8)-gly(9)-arg(10)-pro(11)-glu(12)-

9. Methionine-enkephalin, Arg(6,7)-val(8)-gly(9)-arg(10)-pro(11)-glu(12)-

10. Enkephalin-met, Arginyl(6,7)-valyl(8)-glycyl(9)-arginyl(10)-prolyl(11)-glu(12)-

11. Adrenal Medulla Dodecapeptide-bovine

12. Bam-12p (h-l-tyr-gly-gly-l-phe-l-met-l-arg-l-arg-l-val-gly-l-arg-l-pro-l-glu-oh)

13. (2s)-2-[[(2s)-1-[(2s)-2-[[2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)- 2-[[2-[[2-[[(2s)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl] Amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl] Amino]-5-(diaminomethylideneamino)pentanoyl]

2.3 Create Date

2008-12-10

3 Chemical and Physical Properties

Molecular Formula	C₆₂H₉₇N₂₁O₁₆S
Molecular Weight	1424.6 g/mol
XLogP3	-6.4
Hydrogen Bond Donor Count	20
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	45
Exact Mass	1423.71428727 g/mol
Monoisotopic Mass	1423.71428727 g/mol
Topological Polar Surface Area	651 Å²
Heavy Atom Count	100
Formal Charge	0
Complexity	2830
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1