4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide

C37H40ClN5O4 — CID 137475244

About 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide (PubChem CID 137475244) has the molecular formula C37H40ClN5O4 and a molecular weight of 654.21 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
• PubChem CID: 137475244
• Molecular Formula: C37H40ClN5O4
• Molecular Weight: 654.21 g/mol
• Exact Mass: 653.28
• IUPAC Name: 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCCC3)c(NC(=O)CCl)c2)c(=O)n(C)c1
• InChI: InChI=1S/C37H40ClN5O4/c1-23-28(9-8-10-30(23)41-34(45)24-11-13-26(14-12-24)37(2,3)4)25-19-32(36(47)42(5)22-25)39-27-15-16-29(31(20-27)40-33(44)21-38)35(46)43-17-6-7-18-43/h8-16,19-20,22,39H,6-7,17-18,21H2,1-5H3,(H,40,44)(H,41,45)
• InChIKey: YOJMODUNKLOMKS-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 112.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.21
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide (CID 137475244) is 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(C(=O)N3CCCC3)c(NC(=O)CCl)c2)c(=O)n(C)c1.

What is the InChIKey of 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide?

The InChIKey is YOJMODUNKLOMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClN5O4/c1-23-28(9-8-10-30(23)41-34(45)24-11-13-26(14-12-24)37(2,3)4)25-19-32(36(47)42(5)22-25)39-27-15-16-29(31(20-27)40-33(44)21-38)35(46)43-17-6-7-18-43/h8-16,19-20,22,39H,6-7,17-18,21H2,1-5H3,(H,40,44)(H,41,45).

What are the key properties of 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide?

4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide has a molecular weight of 654.21 g/mol, XLogP of 7.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[3-[5-[3-[(2-chloroacetyl)amino]-4-(pyrrolidine-1-carbonyl)anilino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 137475244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).