acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

C34H37N5O6S — CID 157336132

About acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 157336132) has the molecular formula C34H37N5O6S and a molecular weight of 643.77 g/mol. Its IUPAC name is acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 157336132
• Molecular Formula: C34H37N5O6S
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.25
• IUPAC Name: acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C32H33N5O4S.C2H4O2/c33-30(34)25-14-12-23(13-15-25)21-35-31(38)29-11-6-18-37(29)32(39)28(19-22-7-2-1-3-8-22)36-42(40,41)27-17-16-24-9-4-5-10-26(24)20-27;1-2(3)4/h1-5,7-10,12-17,20,28-29,36H,6,11,18-19,21H2,(H3,33,34)(H,35,38);1H3,(H,3,4)/t28-,29+;/m1./s1
• InChIKey: BFVWIFBFSIWKIY-XZVFQGBBSA-N
• XLogP: 3.41
• TPSA: 182.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	3.41
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 acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide (CID 157336132) is acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)cc1.

What is the InChIKey of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BFVWIFBFSIWKIY-XZVFQGBBSA-N. The full InChI is InChI=1S/C32H33N5O4S.C2H4O2/c33-30(34)25-14-12-23(13-15-25)21-35-31(38)29-11-6-18-37(29)32(39)28(19-22-7-2-1-3-8-22)36-42(40,41)27-17-16-24-9-4-5-10-26(24)20-27;1-2(3)4/h1-5,7-10,12-17,20,28-29,36H,6,11,18-19,21H2,(H3,33,34)(H,35,38);1H3,(H,3,4)/t28-,29+;/m1./s1.

What are the key properties of acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide?

acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 643.77 g/mol, XLogP of 3.41, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157336132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).