(2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate

C28H32ClN3O6 — CID 71070023

About (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate

(2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate (PubChem CID 71070023) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 71070023
• Molecular Formula: C28H32ClN3O6
• Molecular Weight: 542.03 g/mol
• Exact Mass: 541.20
• IUPAC Name: (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate
• SMILES: CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)OCC(N)=O)c(Cl)c1
• InChI: InChI=1S/C28H32ClN3O6/c1-4-5-11-37-16-9-10-17(18(29)12-16)26-24-19(13-28(2,3)14-22(24)34)31-25-20(7-6-8-21(25)33)32(26)27(36)38-15-23(30)35/h6-10,12,26,31,33H,4-5,11,13-15H2,1-3H3,(H2,30,35)
• InChIKey: JKHCIVLUOCDCJA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 131.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.03
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate (CID 71070023) is (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate is CCCCOc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c(O)cccc3N2C(=O)OCC(N)=O)c(Cl)c1.

What is the InChIKey of (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?

The InChIKey is JKHCIVLUOCDCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-4-5-11-37-16-9-10-17(18(29)12-16)26-24-19(13-28(2,3)14-22(24)34)31-25-20(7-6-8-21(25)33)32(26)27(36)38-15-23(30)35/h6-10,12,26,31,33H,4-5,11,13-15H2,1-3H3,(H2,30,35).

What are the key properties of (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate?

(2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate has a molecular weight of 542.03 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-2-oxoethyl) 6-(4-butoxy-2-chlorophenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71070023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).