(2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide

C25H29N7O4S2 — CID 10940667

About (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 10940667) has the molecular formula C25H29N7O4S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10940667
• Molecular Formula: C25H29N7O4S2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.17
• IUPAC Name: (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C25H29N7O4S2/c26-23(27)18-15-37-20(30-18)14-29-24(33)19-12-7-13-32(19)25(34)22(31-38(28,35)36)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,19,21-22,31H,7,12-14H2,(H3,26,27)(H,29,33)(H2,28,35,36)/t19-,22+/m0/s1
• InChIKey: UIISTVNNLVPUQN-SIKLNZKXSA-N
• XLogP: 1.03
• TPSA: 184.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide (CID 10940667) is (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](NS(N)(=O)=O)C(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is UIISTVNNLVPUQN-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H29N7O4S2/c26-23(27)18-15-37-20(30-18)14-29-24(33)19-12-7-13-32(19)25(34)22(31-38(28,35)36)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,15,19,21-22,31H,7,12-14H2,(H3,26,27)(H,29,33)(H2,28,35,36)/t19-,22+/m0/s1.

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

(2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 555.69 g/mol, XLogP of 1.03, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4-carbamimidoyl-1,3-thiazol-2-yl)methyl]-1-[(2R)-3,3-diphenyl-2-(sulfamoylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10940667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).