2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid

C40H43N3O6 — CID 66795491

About 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid

2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid (PubChem CID 66795491) has the molecular formula C40H43N3O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
• PubChem CID: 66795491
• Molecular Formula: C40H43N3O6
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.32
• IUPAC Name: 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
• SMILES: CCC(=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cc(OC)ccc3-5)CCC2)cc1)C(=O)O
• InChI: InChI=1S/C40H43N3O6/c1-3-26(38(45)46)22-25-10-13-29(14-11-25)41-39(47)40(18-7-19-40)42-37(44)28-12-16-31-33(23-28)43-20-21-49-34-24-30(48-2)15-17-32(34)36(43)35(31)27-8-5-4-6-9-27/h10-17,22-24,27H,3-9,18-21H2,1-2H3,(H,41,47)(H,42,44)(H,45,46)
• InChIKey: GYBOSSKQGBXVFR-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	7.93
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 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid?

The IUPAC name of 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid (CID 66795491) is 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid.

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

The canonical SMILES for 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cc(OC)ccc3-5)CCC2)cc1)C(=O)O.

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

The InChIKey is GYBOSSKQGBXVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O6/c1-3-26(38(45)46)22-25-10-13-29(14-11-25)41-39(47)40(18-7-19-40)42-37(44)28-12-16-31-33(23-28)43-20-21-49-34-24-30(48-2)15-17-32(34)36(43)35(31)27-8-5-4-6-9-27/h10-17,22-24,27H,3-9,18-21H2,1-2H3,(H,41,47)(H,42,44)(H,45,46).

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

2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid has a molecular weight of 661.80 g/mol, XLogP of 7.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid is sourced from PubChem (CID 66795491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).