(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

C30H41N7O6S — CID 56666744

About (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 56666744) has the molecular formula C30H41N7O6S and a molecular weight of 627.77 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 56666744
• Molecular Formula: C30H41N7O6S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.28
• IUPAC Name: (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(CCO)CC2)NS(=O)(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C30H41N7O6S/c31-28(32)24-10-8-22(9-11-24)20-33-29(40)26-7-4-12-37(26)30(41)25(34-44(42,43)21-23-5-2-1-3-6-23)19-27(39)36-15-13-35(14-16-36)17-18-38/h1-3,5-6,8-11,25-26,34,38H,4,7,12-21H2,(H3,31,32)(H,33,40)/t25-,26+/m1/s1
• InChIKey: YHDPMDHEWNENKE-FTJBHMTQSA-N
• XLogP: -0.41
• TPSA: 189.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide (CID 56666744) is (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)N2CCN(CCO)CC2)NS(=O)(=O)Cc2ccccc2)cc1.

What is the InChIKey of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is YHDPMDHEWNENKE-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H41N7O6S/c31-28(32)24-10-8-22(9-11-24)20-33-29(40)26-7-4-12-37(26)30(41)25(34-44(42,43)21-23-5-2-1-3-6-23)19-27(39)36-15-13-35(14-16-36)17-18-38/h1-3,5-6,8-11,25-26,34,38H,4,7,12-21H2,(H3,31,32)(H,33,40)/t25-,26+/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 627.77 g/mol, XLogP of -0.41, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-(benzylsulfonylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56666744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).