(3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid

C31H38N4O7S — CID 89057114

About (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid

(3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 89057114) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid
• PubChem CID: 89057114
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid
• SMILES: CNc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N(C=O)C([C@H](C)[C@@H](C)O)[C@H]3C)C[C@H]2C(=O)Nc2cccc(C(=O)O)c2)cc1
• InChI: InChI=1S/C31H38N4O7S/c1-17(19(3)37)26-18(2)28(27(31(41)42)35(26)16-36)43-24-13-25(29(38)33-23-7-5-6-21(12-23)30(39)40)34(15-24)14-20-8-10-22(32-4)11-9-20/h5-12,16-19,24-26,32,37H,13-15H2,1-4H3,(H,33,38)(H,39,40)(H,41,42)/t17-,18-,19-,24+,25+,26?/m1/s1
• InChIKey: CQHYNCSECCECQV-NHKOYEQXSA-N
• XLogP: 3.53
• TPSA: 159.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.73
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid?

The IUPAC name of (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid (CID 89057114) is (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid.

What is the SMILES notation for (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid?

The canonical SMILES for (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid is CNc1ccc(CN2C[C@@H](SC3=C(C(=O)O)N(C=O)C([C@H](C)[C@@H](C)O)[C@H]3C)C[C@H]2C(=O)Nc2cccc(C(=O)O)c2)cc1.

What is the InChIKey of (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid?

The InChIKey is CQHYNCSECCECQV-NHKOYEQXSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-17(19(3)37)26-18(2)28(27(31(41)42)35(26)16-36)43-24-13-25(29(38)33-23-7-5-6-21(12-23)30(39)40)34(15-24)14-20-8-10-22(32-4)11-9-20/h5-12,16-19,24-26,32,37H,13-15H2,1-4H3,(H,33,38)(H,39,40)(H,41,42)/t17-,18-,19-,24+,25+,26?/m1/s1.

What are the key properties of (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid?

(3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 610.73 g/mol, XLogP of 3.53, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]-1-[[4-(methylamino)phenyl]methyl]pyrrolidin-3-yl]sulfanyl-1-formyl-2-[(2S,3R)-3-hydroxybutan-2-yl]-3-methyl-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 89057114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).