(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide

C27H32N8O6S — CID 139693131

About (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide

(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide (PubChem CID 139693131) has the molecular formula C27H32N8O6S and a molecular weight of 596.67 g/mol. Its IUPAC name is (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
• PubChem CID: 139693131
• Molecular Formula: C27H32N8O6S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.22
• IUPAC Name: (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide
• SMILES: NC(=N[N+](=O)[O-])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(NS(N)(=O)=O)cc1
• InChI: InChI=1S/C27H32N8O6S/c28-27(33-35(38)39)30-17-7-12-23(25(36)31-18-19-13-15-22(16-14-19)34-42(29,40)41)32-26(37)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,34H,7,12,17-18H2,(H,31,36)(H,32,37)(H3,28,30,33)(H2,29,40,41)/t23-/m1/s1
• InChIKey: RTFZHAILBSTDGG-HSZRJFAPSA-N
• XLogP: 1.11
• TPSA: 223.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide?

The IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide (CID 139693131) is (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide.

What is the SMILES notation for (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide?

The canonical SMILES for (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide is NC(=N[N+](=O)[O-])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(NS(N)(=O)=O)cc1.

What is the InChIKey of (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide?

The InChIKey is RTFZHAILBSTDGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N8O6S/c28-27(33-35(38)39)30-17-7-12-23(25(36)31-18-19-13-15-22(16-14-19)34-42(29,40)41)32-26(37)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24,34H,7,12,17-18H2,(H,31,36)(H,32,37)(H3,28,30,33)(H2,29,40,41)/t23-/m1/s1.

What are the key properties of (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide?

(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide has a molecular weight of 596.67 g/mol, XLogP of 1.11, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylamino)phenyl]methyl]pentanamide is sourced from PubChem (CID 139693131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).