(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

C145H180N20O25 — CID 159805989

IUPAC(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
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1.N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)N[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)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/5C29H36N4O5/c30-23(18-21-11-5-2-6-12-21)28(37)33-16-8-14-25(33)29(38)32-15-7-13-24(32)27(36)31-22(19-26(34)35)17-20-9-3-1-4-10-20;30-22(17-20-9-3-1-4-10-20)19-26(34)31-23(18-21-11-5-2-6-12-21)27(35)32-15-7-13-24(32)28(36)33-16-8-14-25(33)29(37)38;34-26(32-24(29(37)38)18-21-11-5-2-6-12-21)19-22(17-20-9-3-1-4-10-20)31-27(35)25-14-8-16-33(25)28(36)23-13-7-15-30-23;34-26(35)19-22(17-20-9-3-1-4-10-20)31-27(36)24(18-21-11-5-2-6-12-21)32-28(37)25-14-8-16-33(25)29(38)23-13-7-15-30-23;34-26(19-22(17-20-9-3-1-4-10-20)31-27(35)23-13-7-15-30-23)32-24(18-21-11-5-2-6-12-21)28(36)33-16-8-14-25(33)29(37)38/h1-6,9-12,22-25H,7-8,13-19,30H2,(H,31,36)(H,34,35);1-6,9-12,22-25H,7-8,13-19,30H2,(H,31,34)(H,37,38);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,35)(H,32,34)(H,37,38);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,36)(H,32,37)(H,34,35);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,35)(H,32,34)(H,37,38)/t5*22-,23-,24-,25-/m00000/s1
InChIKeyNKKAKGJTIYBADZ-BTGOGENSSA-N
MW2603.15 g/mol
LogP8.46
Rot. Bonds53

About (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

(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 (PubChem CID 159805989) has the molecular formula C145H180N20O25 and a molecular weight of 2603.15 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159805989
Molecular FormulaC145H180N20O25
Molecular Weight2603.15 g/mol
Exact Mass2601.34
IUPAC Name(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
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1.N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)N[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)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1
InChIInChI=1S/5C29H36N4O5/c30-23(18-21-11-5-2-6-12-21)28(37)33-16-8-14-25(33)29(38)32-15-7-13-24(32)27(36)31-22(19-26(34)35)17-20-9-3-1-4-10-20;30-22(17-20-9-3-1-4-10-20)19-26(34)31-23(18-21-11-5-2-6-12-21)27(35)32-15-7-13-24(32)28(36)33-16-8-14-25(33)29(37)38;34-26(32-24(29(37)38)18-21-11-5-2-6-12-21)19-22(17-20-9-3-1-4-10-20)31-27(35)25-14-8-16-33(25)28(36)23-13-7-15-30-23;34-26(35)19-22(17-20-9-3-1-4-10-20)31-27(36)24(18-21-11-5-2-6-12-21)32-28(37)25-14-8-16-33(25)29(38)23-13-7-15-30-23;34-26(19-22(17-20-9-3-1-4-10-20)31-27(35)23-13-7-15-30-23)32-24(18-21-11-5-2-6-12-21)28(36)33-16-8-14-25(33)29(37)38/h1-6,9-12,22-25H,7-8,13-19,30H2,(H,31,36)(H,34,35);1-6,9-12,22-25H,7-8,13-19,30H2,(H,31,34)(H,37,38);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,35)(H,32,34)(H,37,38);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,36)(H,32,37)(H,34,35);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,35)(H,32,34)(H,37,38)/t5*22-,23-,24-,25-/m00000/s1
InChIKeyNKKAKGJTIYBADZ-BTGOGENSSA-N
XLogP8.46
TPSA649.60 Ų
H-Bond Donors18
H-Bond Acceptors25
Rotatable Bonds53
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002603.15
LogP ≤ 58.46
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1025

Analyze (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 with MolForge

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Related Compounds

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
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
(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
(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
1-[3-hydroxy-2-[[3-phenyl-2-[[2-[[1-(pyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 4110040
(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
(2S)-1-[(2S)-1-[2-[[(3S)-3-amino-4-phenylbutanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 129199403
(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoic acid
CID 11714976
3-[[1-[1-[2-amino-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoic acid
CID 123707769

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1.N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1.O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)N[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)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1.
What is the InChIKey of (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?
The InChIKey is NKKAKGJTIYBADZ-BTGOGENSSA-N. The full InChI is InChI=1S/5C29H36N4O5/c30-23(18-21-11-5-2-6-12-21)28(37)33-16-8-14-25(33)29(38)32-15-7-13-24(32)27(36)31-22(19-26(34)35)17-20-9-3-1-4-10-20;30-22(17-20-9-3-1-4-10-20)19-26(34)31-23(18-21-11-5-2-6-12-21)27(35)32-15-7-13-24(32)28(36)33-16-8-14-25(33)29(37)38;34-26(32-24(29(37)38)18-21-11-5-2-6-12-21)19-22(17-20-9-3-1-4-10-20)31-27(35)25-14-8-16-33(25)28(36)23-13-7-15-30-23;34-26(35)19-22(17-20-9-3-1-4-10-20)31-27(36)24(18-21-11-5-2-6-12-21)32-28(37)25-14-8-16-33(25)29(38)23-13-7-15-30-23;34-26(19-22(17-20-9-3-1-4-10-20)31-27(35)23-13-7-15-30-23)32-24(18-21-11-5-2-6-12-21)28(36)33-16-8-14-25(33)29(37)38/h1-6,9-12,22-25H,7-8,13-19,30H2,(H,31,36)(H,34,35);1-6,9-12,22-25H,7-8,13-19,30H2,(H,31,34)(H,37,38);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,35)(H,32,34)(H,37,38);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,36)(H,32,37)(H,34,35);1-6,9-12,22-25,30H,7-8,13-19H2,(H,31,35)(H,32,34)(H,37,38)/t5*22-,23-,24-,25-/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 2603.15 g/mol, XLogP of 8.46, 53 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159805989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).