(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid

C23H30N6O7S — CID 173193466

About (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid

(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid (PubChem CID 173193466) has the molecular formula C23H30N6O7S and a molecular weight of 534.60 g/mol. Its IUPAC name is (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
• PubChem CID: 173193466
• Molecular Formula: C23H30N6O7S
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.19
• IUPAC Name: (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid
• SMILES: NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H30N6O7S/c24-23(27-29(33)34)25-14-7-12-19(22(31)32)26-21(30)20(16-18-10-5-2-6-11-18)28-37(35,36)15-13-17-8-3-1-4-9-17/h1-6,8-11,19-20,28H,7,12-16H2,(H,26,30)(H,31,32)(H3,24,25,27)/t19-,20+/m0/s1
• InChIKey: JIXFYZVMHVERKS-VQTJNVASSA-N
• XLogP: 0.21
• TPSA: 206.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	0.21
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 (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid (CID 173193466) is (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid is NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)CCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid?

The InChIKey is JIXFYZVMHVERKS-VQTJNVASSA-N. The full InChI is InChI=1S/C23H30N6O7S/c24-23(27-29(33)34)25-14-7-12-19(22(31)32)26-21(30)20(16-18-10-5-2-6-11-18)28-37(35,36)15-13-17-8-3-1-4-9-17/h1-6,8-11,19-20,28H,7,12-16H2,(H,26,30)(H,31,32)(H3,24,25,27)/t19-,20+/m0/s1.

What are the key properties of (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid?

(2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid has a molecular weight of 534.60 g/mol, XLogP of 0.21, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(N'-nitrocarbamimidoyl)amino]-2-[[(2R)-3-phenyl-2-(2-phenylethylsulfonylamino)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 173193466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).