(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid

C25H28N6O6 — CID 89250492

About (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid

(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (PubChem CID 89250492) has the molecular formula C25H28N6O6 and a molecular weight of 508.54 g/mol. Its IUPAC name is (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
• PubChem CID: 89250492
• Molecular Formula: C25H28N6O6
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.21
• IUPAC Name: (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid
• SMILES: N/C(=N\CCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O)NN(O)O
• InChI: InChI=1S/C25H28N6O6/c26-25(29-31(36)37)27-15-7-14-20(24(34)35)28-22(32)19-13-8-16-30(23(19)33)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,8-13,16,20-21,36-37H,7,14-15H2,(H,28,32)(H,34,35)(H3,26,27,29)/t20-/m0/s1
• InChIKey: QKKSTVDGWXSUGS-FQEVSTJZSA-N
• XLogP: 1.35
• TPSA: 182.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	1.35
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid?

The IUPAC name of (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid (CID 89250492) is (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is N/C(=N\CCC[C@H](NC(=O)c1cccn(C(c2ccccc2)c2ccccc2)c1=O)C(=O)O)NN(O)O.

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

The InChIKey is QKKSTVDGWXSUGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O6/c26-25(29-31(36)37)27-15-7-14-20(24(34)35)28-22(32)19-13-8-16-30(23(19)33)21(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,8-13,16,20-21,36-37H,7,14-15H2,(H,28,32)(H,34,35)(H3,26,27,29)/t20-/m0/s1.

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

(2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid has a molecular weight of 508.54 g/mol, XLogP of 1.35, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino-(2,2-dihydroxyhydrazinyl)methylidene]amino]-2-[(1-benzhydryl-2-oxopyridine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 89250492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).