tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate

C30H36N4O4 — CID 59775001

About tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate

tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate (PubChem CID 59775001) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate
• PubChem CID: 59775001
• Molecular Formula: C30H36N4O4
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.27
• IUPAC Name: tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate
• SMILES: C/C(N)=N\CCC[C@H](NC(=O)c1ccc(-c2ccccc2)n(Cc2ccccc2)c1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H36N4O4/c1-21(31)32-19-11-16-25(29(37)38-30(2,3)4)33-27(35)24-17-18-26(23-14-9-6-10-15-23)34(28(24)36)20-22-12-7-5-8-13-22/h5-10,12-15,17-18,25H,11,16,19-20H2,1-4H3,(H2,31,32)(H,33,35)/t25-/m0/s1
• InChIKey: FEQOVHYILSGUJQ-VWLOTQADSA-N
• XLogP: 4.16
• TPSA: 115.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate?

The IUPAC name of tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate (CID 59775001) is tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate.

What is the SMILES notation for tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate?

The canonical SMILES for tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate is C/C(N)=N\CCC[C@H](NC(=O)c1ccc(-c2ccccc2)n(Cc2ccccc2)c1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate?

The InChIKey is FEQOVHYILSGUJQ-VWLOTQADSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-21(31)32-19-11-16-25(29(37)38-30(2,3)4)33-27(35)24-17-18-26(23-14-9-6-10-15-23)34(28(24)36)20-22-12-7-5-8-13-22/h5-10,12-15,17-18,25H,11,16,19-20H2,1-4H3,(H2,31,32)(H,33,35)/t25-/m0/s1.

What are the key properties of tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate?

tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate has a molecular weight of 516.64 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-5-(1-aminoethylideneamino)-2-[(1-benzyl-2-oxo-6-phenylpyridine-3-carbonyl)amino]pentanoate is sourced from PubChem (CID 59775001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).