N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C31H37N5O3 — CID 23851933

About N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23851933) has the molecular formula C31H37N5O3 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

• Compound Name: N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• PubChem CID: 23851933
• Molecular Formula: C31H37N5O3
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.29
• IUPAC Name: N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
• SMILES: Cc1ccc(C2CC(=O)Nc3cc(C(=O)NCC(C)(C)CN)ccc3N2C(=O)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C31H37N5O3/c1-20-6-8-21(9-7-20)27-17-28(37)34-25-16-23(29(38)33-19-31(2,3)18-32)12-15-26(25)36(27)30(39)22-10-13-24(14-11-22)35(4)5/h6-16,27H,17-19,32H2,1-5H3,(H,33,38)(H,34,37)
• InChIKey: JYZXHBPECAUZBG-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23851933) is N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is Cc1ccc(C2CC(=O)Nc3cc(C(=O)NCC(C)(C)CN)ccc3N2C(=O)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

The InChIKey is JYZXHBPECAUZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O3/c1-20-6-8-21(9-7-20)27-17-28(37)34-25-16-23(29(38)33-19-31(2,3)18-32)12-15-26(25)36(27)30(39)22-10-13-24(14-11-22)35(4)5/h6-16,27H,17-19,32H2,1-5H3,(H,33,38)(H,34,37).

What are the key properties of N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?

N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,2-dimethylpropyl)-1-[4-(dimethylamino)benzoyl]-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23851933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).