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

C34H38N4O6 — CID 21201797

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

ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (PubChem CID 21201797) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
• PubChem CID: 21201797
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)NC2CN(C(=O)C(C)(C)C)c3ccc(C)cc3N(CC(=O)c3ccccc3C)C2=O)c1
• InChI: InChI=1S/C34H38N4O6/c1-7-44-31(41)23-12-10-13-24(18-23)35-33(43)36-26-19-38(32(42)34(4,5)6)27-16-15-21(2)17-28(27)37(30(26)40)20-29(39)25-14-9-8-11-22(25)3/h8-18,26H,7,19-20H2,1-6H3,(H2,35,36,43)
• InChIKey: UOIZOOZJEYQLEA-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (CID 21201797) is ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate.

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

The canonical SMILES for ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)NC2CN(C(=O)C(C)(C)C)c3ccc(C)cc3N(CC(=O)c3ccccc3C)C2=O)c1.

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

The InChIKey is UOIZOOZJEYQLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-7-44-31(41)23-12-10-13-24(18-23)35-33(43)36-26-19-38(32(42)34(4,5)6)27-16-15-21(2)17-28(27)37(30(26)40)20-29(39)25-14-9-8-11-22(25)3/h8-18,26H,7,19-20H2,1-6H3,(H2,35,36,43).

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

ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate has a molecular weight of 598.70 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-(2,2-dimethylpropanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate is sourced from PubChem (CID 21201797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).