ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

C40H42N4O5 — CID 58765295

About ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 58765295) has the molecular formula C40H42N4O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
• PubChem CID: 58765295
• Molecular Formula: C40H42N4O5
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.32
• IUPAC Name: ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1
• InChI: InChI=1S/C40H42N4O5/c1-2-49-35(46)21-16-26-14-18-29(19-15-26)41-39(48)40(22-8-9-23-40)43-38(47)28-17-20-31-33(24-28)44-25-34(45)42-32-13-7-6-12-30(32)37(44)36(31)27-10-4-3-5-11-27/h6-7,12-21,24,27H,2-5,8-11,22-23,25H2,1H3,(H,41,48)(H,42,45)(H,43,47)/b21-16+
• InChIKey: BNGNOSWOMDZTQE-LTGZKZEYSA-N
• XLogP: 7.57
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 58765295) is ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3ccccc3-5)CCCC2)cc1.

What is the InChIKey of ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

The InChIKey is BNGNOSWOMDZTQE-LTGZKZEYSA-N. The full InChI is InChI=1S/C40H42N4O5/c1-2-49-35(46)21-16-26-14-18-29(19-15-26)41-39(48)40(22-8-9-23-40)43-38(47)28-17-20-31-33(24-28)44-25-34(45)42-32-13-7-6-12-30(32)37(44)36(31)27-10-4-3-5-11-27/h6-7,12-21,24,27H,2-5,8-11,22-23,25H2,1H3,(H,41,48)(H,42,45)(H,43,47)/b21-16+.

What are the key properties of ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 658.80 g/mol, XLogP of 7.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 58765295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).