ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate

C32H36N4O5S — CID 21201669

About ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate

ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate (PubChem CID 21201669) has the molecular formula C32H36N4O5S and a molecular weight of 588.73 g/mol. Its IUPAC name is ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate
• PubChem CID: 21201669
• Molecular Formula: C32H36N4O5S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.24
• IUPAC Name: ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate
• SMILES: CCOC(=O)CSc1cccc(NC(=O)NC2CN(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
• InChI: InChI=1S/C32H36N4O5S/c1-5-41-29(38)21-42-24-15-11-12-22(18-24)33-31(40)34-25-19-35(23-13-7-6-8-14-23)26-16-9-10-17-27(26)36(30(25)39)20-28(37)32(2,3)4/h6-18,25H,5,19-21H2,1-4H3,(H2,33,34,40)
• InChIKey: CPGJSLDERXTWNI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate?

The IUPAC name of ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate (CID 21201669) is ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate.

What is the SMILES notation for ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate?

The canonical SMILES for ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate is CCOC(=O)CSc1cccc(NC(=O)NC2CN(c3ccccc3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1.

What is the InChIKey of ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate?

The InChIKey is CPGJSLDERXTWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O5S/c1-5-41-29(38)21-42-24-15-11-12-22(18-24)33-31(40)34-25-19-35(23-13-7-6-8-14-23)26-16-9-10-17-27(26)36(30(25)39)20-28(37)32(2,3)4/h6-18,25H,5,19-21H2,1-4H3,(H2,33,34,40).

What are the key properties of ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate?

ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate has a molecular weight of 588.73 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]sulfanylacetate is sourced from PubChem (CID 21201669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).