5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid

C32H37N7O8 — CID 155886270

About 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid

5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid (PubChem CID 155886270) has the molecular formula C32H37N7O8 and a molecular weight of 647.69 g/mol. Its IUPAC name is 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
• PubChem CID: 155886270
• Molecular Formula: C32H37N7O8
• Molecular Weight: 647.69 g/mol
• Exact Mass: 647.27
• IUPAC Name: 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
• SMILES: N/C(=N\CCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)N[N+](=O)[O-]
• InChI: InChI=1S/C32H37N7O8/c33-31(38-39(45)46)34-18-10-17-25(30(42)43)35-28(40)26(19-22-11-4-1-5-12-22)36-29(41)27(20-23-13-6-2-7-14-23)37-32(44)47-21-24-15-8-3-9-16-24/h1-9,11-16,25-27H,10,17-21H2,(H,35,40)(H,36,41)(H,37,44)(H,42,43)(H3,33,34,38)
• InChIKey: PLIRYKDNZJXVRL-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 227.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.69
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

The IUPAC name of 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid (CID 155886270) is 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

The canonical SMILES for 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid is N/C(=N\CCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O)N[N+](=O)[O-].

What is the InChIKey of 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

The InChIKey is PLIRYKDNZJXVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O8/c33-31(38-39(45)46)34-18-10-17-25(30(42)43)35-28(40)26(19-22-11-4-1-5-12-22)36-29(41)27(20-23-13-6-2-7-14-23)37-32(44)47-21-24-15-8-3-9-16-24/h1-9,11-16,25-27H,10,17-21H2,(H,35,40)(H,36,41)(H,37,44)(H,42,43)(H3,33,34,38).

What are the key properties of 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid?

5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid has a molecular weight of 647.69 g/mol, XLogP of 1.70, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid is sourced from PubChem (CID 155886270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).