(2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid

C150H187N17O25 — CID 159043437

IUPAC(2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid
SMILESN[C@H](CC(=O)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.N[C@H](CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1)Cc1ccccc1.N[C@H](CC(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/2C30H38N4O5.3C30H37N3O5/c31-23(17-21-9-3-1-4-10-21)19-27(35)33-15-8-14-26(33)30(39)34-16-7-13-25(34)29(38)32-24(20-28(36)37)18-22-11-5-2-6-12-22;31-23(17-21-9-3-1-4-10-21)19-27(35)32-24(18-22-11-5-2-6-12-22)20-28(36)33-15-7-13-25(33)29(37)34-16-8-14-26(34)30(38)39;34-25(19-23(30(37)38)17-21-9-3-1-4-10-21)20-24(18-22-11-5-2-6-12-22)32-28(35)27-14-8-16-33(27)29(36)26-13-7-15-31-26;34-25(20-24(18-22-11-5-2-6-12-22)32-28(35)26-13-7-15-31-26)19-23(17-21-9-3-1-4-10-21)29(36)33-16-8-14-27(33)30(37)38;31-24(18-22-11-5-2-6-12-22)20-25(34)19-23(17-21-9-3-1-4-10-21)28(35)32-15-7-13-26(32)29(36)33-16-8-14-27(33)30(37)38/h1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,38)(H,36,37);1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,35)(H,38,39);2*1-6,9-12,23-24,26-27,31H,7-8,13-20H2,(H,32,35)(H,37,38);1-6,9-12,23-24,26-27H,7-8,13-20,31H2,(H,37,38)/t2*23-,24-,25-,26-;3*23-,24-,26-,27-/m00000/s1
InChIKeyJWIZYTAFUPEZHG-SBELWILOSA-N
MW2628.24 g/mol
LogP12.59
Rot. Bonds57

About (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid

(2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid (PubChem CID 159043437) has the molecular formula C150H187N17O25 and a molecular weight of 2628.24 g/mol. Its IUPAC name is (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid
PubChem CID159043437
Molecular FormulaC150H187N17O25
Molecular Weight2628.24 g/mol
Exact Mass2626.39
IUPAC Name(2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid
SMILESN[C@H](CC(=O)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.N[C@H](CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1)Cc1ccccc1.N[C@H](CC(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/2C30H38N4O5.3C30H37N3O5/c31-23(17-21-9-3-1-4-10-21)19-27(35)33-15-8-14-26(33)30(39)34-16-7-13-25(34)29(38)32-24(20-28(36)37)18-22-11-5-2-6-12-22;31-23(17-21-9-3-1-4-10-21)19-27(35)32-24(18-22-11-5-2-6-12-22)20-28(36)33-15-7-13-25(33)29(37)34-16-8-14-26(34)30(38)39;34-25(19-23(30(37)38)17-21-9-3-1-4-10-21)20-24(18-22-11-5-2-6-12-22)32-28(35)27-14-8-16-33(27)29(36)26-13-7-15-31-26;34-25(20-24(18-22-11-5-2-6-12-22)32-28(35)26-13-7-15-31-26)19-23(17-21-9-3-1-4-10-21)29(36)33-16-8-14-27(33)30(37)38;31-24(18-22-11-5-2-6-12-22)20-25(34)19-23(17-21-9-3-1-4-10-21)28(35)32-15-7-13-26(32)29(36)33-16-8-14-27(33)30(37)38/h1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,38)(H,36,37);1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,35)(H,38,39);2*1-6,9-12,23-24,26-27,31H,7-8,13-20H2,(H,32,35)(H,37,38);1-6,9-12,23-24,26-27H,7-8,13-20,31H2,(H,37,38)/t2*23-,24-,25-,26-;3*23-,24-,26-,27-/m00000/s1
InChIKeyJWIZYTAFUPEZHG-SBELWILOSA-N
XLogP12.59
TPSA618.71 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds57
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002628.24
LogP ≤ 512.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Analyze (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid with MolForge

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Related Compounds

(2S)-1-[(2S)-1-[(2S)-2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S)-3-phenyl-2-[[(3S)-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;(2S)-3-phenyl-2-[[(3S)-4-phenyl-3-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid;(3S)-4-phenyl-3-[[(2S)-3-phenyl-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
CID 159805989
1-[1-[2-[(3-amino-4-phenylbutanoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;3-[[1-[1-(2-amino-4-phenylbutanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;1-[4-phenyl-2-[[4-phenyl-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid;4-phenyl-2-[[4-phenyl-3-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoic acid
CID 160742494
3-[[1-[1-[2-amino-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;1-[1-[2-[(3-amino-4-phenylbutanoyl)amino]-3-(4-fluorophenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;1-[3-(4-fluorophenyl)-2-[[4-phenyl-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid;3-(4-fluorophenyl)-2-[[4-phenyl-3-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
CID 159044830
3-amino-N-[1-[2-[2-(1-hydroxyethenyl)pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-(4-hydroxyphenyl)butanamide;3-[[1-[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid;1-[2-[[4-(4-hydroxyphenyl)-3-(pyrrolidine-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid;2-[[4-(4-hydroxyphenyl)-3-[1-[1-(pyrrolidine-2-carbonyl)pyrrolidin-2-yl]ethenylamino]butanoyl]amino]-3-phenylpropanoic acid
CID 159166550
N-[4-[(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)amino]-4-oxo-1-phenylbutan-2-yl]-1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 129199313
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11571491
1-[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 18223665
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 11686428
(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129199403
3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
CID 123707769
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-1-[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 24875551
3-[[(2S)-1-[(2S)-1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
CID 53391371

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid?
The IUPAC name of (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid (CID 159043437) is (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid.
What is the SMILES notation for (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid?
The canonical SMILES for (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid is N[C@H](CC(=O)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.N[C@H](CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1)Cc1ccccc1.N[C@H](CC(=O)N[C@H](CC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid?
The InChIKey is JWIZYTAFUPEZHG-SBELWILOSA-N. The full InChI is InChI=1S/2C30H38N4O5.3C30H37N3O5/c31-23(17-21-9-3-1-4-10-21)19-27(35)33-15-8-14-26(33)30(39)34-16-7-13-25(34)29(38)32-24(20-28(36)37)18-22-11-5-2-6-12-22;31-23(17-21-9-3-1-4-10-21)19-27(35)32-24(18-22-11-5-2-6-12-22)20-28(36)33-15-7-13-25(33)29(37)34-16-8-14-26(34)30(38)39;34-25(19-23(30(37)38)17-21-9-3-1-4-10-21)20-24(18-22-11-5-2-6-12-22)32-28(35)27-14-8-16-33(27)29(36)26-13-7-15-31-26;34-25(20-24(18-22-11-5-2-6-12-22)32-28(35)26-13-7-15-31-26)19-23(17-21-9-3-1-4-10-21)29(36)33-16-8-14-27(33)30(37)38;31-24(18-22-11-5-2-6-12-22)20-25(34)19-23(17-21-9-3-1-4-10-21)28(35)32-15-7-13-26(32)29(36)33-16-8-14-27(33)30(37)38/h1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,38)(H,36,37);1-6,9-12,23-26H,7-8,13-20,31H2,(H,32,35)(H,38,39);2*1-6,9-12,23-24,26-27,31H,7-8,13-20H2,(H,32,35)(H,37,38);1-6,9-12,23-24,26-27H,7-8,13-20,31H2,(H,37,38)/t2*23-,24-,25-,26-;3*23-,24-,26-,27-/m00000/s1.
What are the key properties of (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid?
(2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid has a molecular weight of 2628.24 g/mol, XLogP of 12.59, 57 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-1-[(2S,6S)-6-amino-2-benzyl-4-oxo-7-phenylheptanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-1-[(3S)-3-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;(3S)-3-[[(2S)-1-[(2S)-1-[(3S)-3-amino-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid;(2S)-1-[(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-pyrrolidine-2-carbonyl]amino]heptanoyl]pyrrolidine-2-carboxylic acid;(2S,6S)-2-benzyl-4-oxo-7-phenyl-6-[[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 159043437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).