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

C28H33N7O6S — CID 139821734

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

(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide (PubChem CID 139821734) has the molecular formula C28H33N7O6S and a molecular weight of 595.68 g/mol. Its IUPAC name is (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
• PubChem CID: 139821734
• Molecular Formula: C28H33N7O6S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.22
• IUPAC Name: (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
• SMILES: NC(=N[N+](=O)[O-])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CS(N)(=O)=O)cc1
• InChI: InChI=1S/C28H33N7O6S/c29-28(34-35(38)39)31-17-7-12-24(26(36)32-18-20-13-15-21(16-14-20)19-42(30,40)41)33-27(37)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,32,36)(H,33,37)(H3,29,31,34)(H2,30,40,41)/t24-/m1/s1
• InChIKey: FVDRYJIZZYBWMF-XMMPIXPASA-N
• XLogP: 1.28
• TPSA: 211.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
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-(sulfamoylmethyl)phenyl]methyl]pentanamide?

The IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide (CID 139821734) is (2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide.

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

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

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

The InChIKey is FVDRYJIZZYBWMF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N7O6S/c29-28(34-35(38)39)31-17-7-12-24(26(36)32-18-20-13-15-21(16-14-20)19-42(30,40)41)33-27(37)25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-11,13-16,24-25H,7,12,17-19H2,(H,32,36)(H,33,37)(H3,29,31,34)(H2,30,40,41)/t24-/m1/s1.

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

(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide has a molecular weight of 595.68 g/mol, XLogP of 1.28, 14 rotatable bonds, 5 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-(sulfamoylmethyl)phenyl]methyl]pentanamide is sourced from PubChem (CID 139821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).