3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

C32H33ClN4O6 — CID 21201743

About 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid

3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (PubChem CID 21201743) has the molecular formula C32H33ClN4O6 and a molecular weight of 605.09 g/mol. Its IUPAC name is 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• PubChem CID: 21201743
• Molecular Formula: C32H33ClN4O6
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.21
• IUPAC Name: 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid
• SMILES: Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CN2C(=O)C(C)(C)CCl
• InChI: InChI=1S/C32H33ClN4O6/c1-19-12-13-25-26(14-19)36(17-27(38)23-11-6-5-8-20(23)2)28(39)24(16-37(25)30(42)32(3,4)18-33)35-31(43)34-22-10-7-9-21(15-22)29(40)41/h5-15,24H,16-18H2,1-4H3,(H,40,41)(H2,34,35,43)
• InChIKey: LHNJCHPPBLLIRV-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 136.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid (CID 21201743) is 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid.

What is the SMILES notation for 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is Cc1ccc2c(c1)N(CC(=O)c1ccccc1C)C(=O)C(NC(=O)Nc1cccc(C(=O)O)c1)CN2C(=O)C(C)(C)CCl.

What is the InChIKey of 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

The InChIKey is LHNJCHPPBLLIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O6/c1-19-12-13-25-26(14-19)36(17-27(38)23-11-6-5-8-20(23)2)28(39)24(16-37(25)30(42)32(3,4)18-33)35-31(43)34-22-10-7-9-21(15-22)29(40)41/h5-15,24H,16-18H2,1-4H3,(H,40,41)(H2,34,35,43).

What are the key properties of 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid?

3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid has a molecular weight of 605.09 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-chloro-2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 21201743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).