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

C38H41N3O5 — CID 23152852

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

(E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 23152852) has the molecular formula C38H41N3O5 and a molecular weight of 619.76 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid
• PubChem CID: 23152852
• Molecular Formula: C38H41N3O5
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.30
• IUPAC Name: (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid
• SMILES: CCC(CC)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
• InChI: InChI=1S/C38H41N3O5/c1-3-38(4-2,37(45)39-28-18-14-25(15-19-28)16-21-33(42)43)40-36(44)27-17-20-29-31(24-27)41-22-23-46-32-13-9-8-12-30(32)35(41)34(29)26-10-6-5-7-11-26/h8-9,12-21,24,26H,3-7,10-11,22-23H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b21-16+
• InChIKey: YJOUEYLWERFTTK-LTGZKZEYSA-N
• XLogP: 7.77
• TPSA: 109.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	7.77
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-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid (CID 23152852) is (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid is CCC(CC)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.

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

The InChIKey is YJOUEYLWERFTTK-LTGZKZEYSA-N. The full InChI is InChI=1S/C38H41N3O5/c1-3-38(4-2,37(45)39-28-18-14-25(15-19-28)16-21-33(42)43)40-36(44)27-17-20-29-31(24-27)41-22-23-46-32-13-9-8-12-30(32)35(41)34(29)26-10-6-5-7-11-26/h8-9,12-21,24,26H,3-7,10-11,22-23H2,1-2H3,(H,39,45)(H,40,44)(H,42,43)/b21-16+.

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

(E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 619.76 g/mol, XLogP of 7.77, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23152852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).