2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid

C26H34N6O6S — CID 70066726

About 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid

2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 70066726) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
• PubChem CID: 70066726
• Molecular Formula: C26H34N6O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.23
• IUPAC Name: 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N(C)C)cc1
• InChI: InChI=1S/C26H34N6O6S/c1-31(2)39(37,38)30-21(15-18-7-4-3-5-8-18)24(35)32-14-6-13-26(32,16-22(33)34)25(36)29-17-19-9-11-20(12-10-19)23(27)28/h3-5,7-12,21,30H,6,13-17H2,1-2H3,(H3,27,28)(H,29,36)(H,33,34)/t21-,26-/m1/s1
• InChIKey: FWTPDQDJOFHAKM-QFQXNSOFSA-N
• XLogP: 0.43
• TPSA: 185.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid (CID 70066726) is 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)N(C)C)cc1.

What is the InChIKey of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

The InChIKey is FWTPDQDJOFHAKM-QFQXNSOFSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-31(2)39(37,38)30-21(15-18-7-4-3-5-8-18)24(35)32-14-6-13-26(32,16-22(33)34)25(36)29-17-19-9-11-20(12-10-19)23(27)28/h3-5,7-12,21,30H,6,13-17H2,1-2H3,(H3,27,28)(H,29,36)(H,33,34)/t21-,26-/m1/s1.

What are the key properties of 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 558.66 g/mol, XLogP of 0.43, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]-1-[(2R)-2-(dimethylsulfamoylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 70066726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).