(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid

C19H22N6O6 — CID 25155211

About (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 25155211) has the molecular formula C19H22N6O6 and a molecular weight of 430.42 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
• PubChem CID: 25155211
• Molecular Formula: C19H22N6O6
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.16
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
• SMILES: N/C(=N\CCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O)N[N+](=O)[O-]
• InChI: InChI=1S/C19H22N6O6/c20-19(23-25(30)31)21-10-4-9-15(18(28)29)22-16(26)14-8-5-11-24(17(14)27)12-13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,22,26)(H,28,29)(H3,20,21,23)/t15-/m0/s1
• InChIKey: TVBMNGMAFUDDHB-HNNXBMFYSA-N
• XLogP: -0.04
• TPSA: 181.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (CID 25155211) is (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is N/C(=N\CCC[C@H](NC(=O)c1cccn(Cc2ccccc2)c1=O)C(=O)O)N[N+](=O)[O-].

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?

The InChIKey is TVBMNGMAFUDDHB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N6O6/c20-19(23-25(30)31)21-10-4-9-15(18(28)29)22-16(26)14-8-5-11-24(17(14)27)12-13-6-2-1-3-7-13/h1-3,5-8,11,15H,4,9-10,12H2,(H,22,26)(H,28,29)(H3,20,21,23)/t15-/m0/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?

(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 430.42 g/mol, XLogP of -0.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(1-benzyl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 25155211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).