(2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide

C27H31N7O4S — CID 59921987

About (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 59921987) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59921987
• Molecular Formula: C27H31N7O4S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.22
• IUPAC Name: (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)nc1
• InChI: InChI=1S/C27H31N7O4S/c28-25(29)20-13-14-21(31-16-20)17-32-26(35)22-12-7-15-34(22)27(36)24(33-39(30,37)38)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,22-24,33H,7,12,15,17H2,(H3,28,29)(H,32,35)(H2,30,37,38)/t22-,24?/m0/s1
• InChIKey: SBXXHUYKWVQIIR-OWJIYDKWSA-N
• XLogP: 0.97
• TPSA: 184.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	0.97
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 (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide (CID 59921987) is (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)nc1.

What is the InChIKey of (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The InChIKey is SBXXHUYKWVQIIR-OWJIYDKWSA-N. The full InChI is InChI=1S/C27H31N7O4S/c28-25(29)20-13-14-21(31-16-20)17-32-26(35)22-12-7-15-34(22)27(36)24(33-39(30,37)38)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-14,16,22-24,33H,7,12,15,17H2,(H3,28,29)(H,32,35)(H2,30,37,38)/t22-,24?/m0/s1.

What are the key properties of (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 549.66 g/mol, XLogP of 0.97, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(5-carbamimidoyl-2-pyridinyl)methyl]-1-[3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59921987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).