(2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid

C28H33N5O4 — CID 69044146

About (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 69044146) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid
• PubChem CID: 69044146
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid
• SMILES: CC(C)c1ccccc1-c1ccccc1Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]1
• InChI: InChI=1S/C28H33N5O4/c1-17(2)20-9-5-6-11-22(20)21-10-4-3-8-18(21)16-19-13-14-23(25(34)32-19)26(35)33-24(27(36)37)12-7-15-31-28(29)30/h3-6,8-11,13-14,17,24H,7,12,15-16H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t24-/m0/s1
• InChIKey: YQDJLWSBVNENHJ-DEOSSOPVSA-N
• XLogP: 2.99
• TPSA: 163.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid (CID 69044146) is (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid is CC(C)c1ccccc1-c1ccccc1Cc1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c(=O)[nH]1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid?

The InChIKey is YQDJLWSBVNENHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-17(2)20-9-5-6-11-22(20)21-10-4-3-8-18(21)16-19-13-14-23(25(34)32-19)26(35)33-24(27(36)37)12-7-15-31-28(29)30/h3-6,8-11,13-14,17,24H,7,12,15-16H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H4,29,30,31)/t24-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 503.60 g/mol, XLogP of 2.99, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[2-oxo-6-[[2-(2-propan-2-ylphenyl)phenyl]methyl]-1H-pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69044146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).