N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide

C28H31FN6O4S — CID 23516813

About N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide

N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 23516813) has the molecular formula C28H31FN6O4S and a molecular weight of 566.66 g/mol. Its IUPAC name is N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 23516813
• Molecular Formula: C28H31FN6O4S
• Molecular Weight: 566.66 g/mol
• Exact Mass: 566.21
• IUPAC Name: N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1F
• InChI: InChI=1S/C28H31FN6O4S/c29-22-16-18(13-14-21(22)26(30)31)17-33-27(36)23-12-7-15-35(23)28(37)25(34-40(32,38)39)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,23-25,34H,7,12,15,17H2,(H3,30,31)(H,33,36)(H2,32,38,39)
• InChIKey: JVAXCCKVAHSDLC-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 171.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.66
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide (CID 23516813) is N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)cc1F.

What is the InChIKey of N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is JVAXCCKVAHSDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4S/c29-22-16-18(13-14-21(22)26(30)31)17-33-27(36)23-12-7-15-35(23)28(37)25(34-40(32,38)39)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-11,13-14,16,23-25,34H,7,12,15,17H2,(H3,30,31)(H,33,36)(H2,32,38,39).

What are the key properties of N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 1.71, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-carbamimidoyl-3-fluorophenyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23516813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).