methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate

C35H36N4O5 — CID 141486696

About methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate

methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate (PubChem CID 141486696) has the molecular formula C35H36N4O5 and a molecular weight of 592.70 g/mol. Its IUPAC name is methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate
• PubChem CID: 141486696
• Molecular Formula: C35H36N4O5
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.27
• IUPAC Name: methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate
• SMILES: C=C(C(N)=O)c1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)OC
• InChI: InChI=1S/C35H36N4O5/c1-20-26(9-8-10-29(20)38-32(41)22-11-13-24(14-12-22)35(3,4)5)23-17-30(33(42)39(6)19-23)37-25-15-16-27(34(43)44-7)28(18-25)21(2)31(36)40/h8-19,37H,2H2,1,3-7H3,(H2,36,40)(H,38,41)
• InChIKey: XFXSGISVRXIEEK-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 132.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate?

The IUPAC name of methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate (CID 141486696) is methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate.

What is the SMILES notation for methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate?

The canonical SMILES for methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate is C=C(C(N)=O)c1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)OC.

What is the InChIKey of methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate?

The InChIKey is XFXSGISVRXIEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N4O5/c1-20-26(9-8-10-29(20)38-32(41)22-11-13-24(14-12-22)35(3,4)5)23-17-30(33(42)39(6)19-23)37-25-15-16-27(34(43)44-7)28(18-25)21(2)31(36)40/h8-19,37H,2H2,1,3-7H3,(H2,36,40)(H,38,41).

What are the key properties of methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate?

methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate has a molecular weight of 592.70 g/mol, XLogP of 5.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(3-amino-3-oxoprop-1-en-2-yl)-4-[[5-[3-[(4-tert-butylbenzoyl)amino]-2-methylphenyl]-1-methyl-2-oxo-3-pyridinyl]amino]benzoate is sourced from PubChem (CID 141486696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).