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

C35H40N4O6 — CID 21201854

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

ethyl 3-[[1-(2-ethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (PubChem CID 21201854) has the molecular formula C35H40N4O6 and a molecular weight of 612.73 g/mol. Its IUPAC name is ethyl 3-[[1-(2-ethylbutanoyl)-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-ethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate
• PubChem CID: 21201854
• Molecular Formula: C35H40N4O6
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.29
• IUPAC Name: ethyl 3-[[1-(2-ethylbutanoyl)-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(CC)CC)c3ccc(C)cc3N(CC(=O)c3ccccc3C)C2=O)c1
• InChI: InChI=1S/C35H40N4O6/c1-6-24(7-2)32(41)38-20-28(37-35(44)36-26-14-11-13-25(19-26)34(43)45-8-3)33(42)39(30-18-22(4)16-17-29(30)38)21-31(40)27-15-10-9-12-23(27)5/h9-19,24,28H,6-8,20-21H2,1-5H3,(H2,36,37,44)
• InChIKey: LVARTCRMTKTAOH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-(2-ethylbutanoyl)-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-ethylbutanoyl)-7-methyl-5-[2-(2-methylphenyl)-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]benzoate (CID 21201854) is ethyl 3-[[1-(2-ethylbutanoyl)-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-ethylbutanoyl)-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-ethylbutanoyl)-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(CC)CC)c3ccc(C)cc3N(CC(=O)c3ccccc3C)C2=O)c1.

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

The InChIKey is LVARTCRMTKTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O6/c1-6-24(7-2)32(41)38-20-28(37-35(44)36-26-14-11-13-25(19-26)34(43)45-8-3)33(42)39(30-18-22(4)16-17-29(30)38)21-31(40)27-15-10-9-12-23(27)5/h9-19,24,28H,6-8,20-21H2,1-5H3,(H2,36,37,44).

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

ethyl 3-[[1-(2-ethylbutanoyl)-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 612.73 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[1-(2-ethylbutanoyl)-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 21201854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).