(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid

C36H39N3O6 — CID 66795179

About (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid

(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 66795179) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
• PubChem CID: 66795179
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
• SMILES: COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3ccc(NC(C)=O)cc3)C(=O)O)cc21
• InChI: InChI=1S/C36H39N3O6/c1-22(40)37-26-12-9-23(10-13-26)21-36(2,35(42)43)38-34(41)25-11-15-28-30(19-25)39-17-18-45-31-20-27(44-3)14-16-29(31)33(39)32(28)24-7-5-4-6-8-24/h9-16,19-20,24H,4-8,17-18,21H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/t36-/m0/s1
• InChIKey: DZJIRGJGZRDFIJ-BHVANESWSA-N
• XLogP: 6.53
• TPSA: 118.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid (CID 66795179) is (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid.

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

The canonical SMILES for (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid is COc1ccc2c(c1)OCCn1c-2c(C2CCCCC2)c2ccc(C(=O)N[C@@](C)(Cc3ccc(NC(C)=O)cc3)C(=O)O)cc21.

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

The InChIKey is DZJIRGJGZRDFIJ-BHVANESWSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-22(40)37-26-12-9-23(10-13-26)21-36(2,35(42)43)38-34(41)25-11-15-28-30(19-25)39-17-18-45-31-20-27(44-3)14-16-29(31)33(39)32(28)24-7-5-4-6-8-24/h9-16,19-20,24H,4-8,17-18,21H2,1-3H3,(H,37,40)(H,38,41)(H,42,43)/t36-/m0/s1.

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

(2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 609.72 g/mol, XLogP of 6.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-acetamidophenyl)-2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 66795179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).