(E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

C38H39N3O5 — CID 23152756

About (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 23152756) has the molecular formula C38H39N3O5 and a molecular weight of 617.75 g/mol. Its IUPAC name is (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 23152756
• Molecular Formula: C38H39N3O5
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.29
• IUPAC Name: (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
• SMILES: Cc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
• InChI: InChI=1S/C38H39N3O5/c1-24-8-15-30-32(22-24)46-21-20-41-31-23-27(12-16-29(31)34(35(30)41)26-6-3-2-4-7-26)36(44)40-38(18-5-19-38)37(45)39-28-13-9-25(10-14-28)11-17-33(42)43/h8-17,22-23,26H,2-7,18-21H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b17-11+
• InChIKey: LDPHJFCXJLOJCU-GZTJUZNOSA-N
• XLogP: 7.45
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 23152756) is (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is Cc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.

What is the InChIKey of (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

The InChIKey is LDPHJFCXJLOJCU-GZTJUZNOSA-N. The full InChI is InChI=1S/C38H39N3O5/c1-24-8-15-30-32(22-24)46-21-20-41-31-23-27(12-16-29(31)34(35(30)41)26-6-3-2-4-7-26)36(44)40-38(18-5-19-38)37(45)39-28-13-9-25(10-14-28)11-17-33(42)43/h8-17,22-23,26H,2-7,18-21H2,1H3,(H,39,45)(H,40,44)(H,42,43)/b17-11+.

What are the key properties of (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid?

(E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 617.75 g/mol, XLogP of 7.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23152756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).