(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C31H35N3O3S — CID 92663132

About (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663132) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92663132
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O)C1CCCCC1
• InChI: InChI=1S/C31H35N3O3S/c1-33(25-13-6-3-7-14-25)20-10-19-32-30(35)24-17-18-29-27(21-24)34(22-23-11-4-2-5-12-23)31(36)26-15-8-9-16-28(26)38(29)37/h2,4-5,8-9,11-12,15-18,21,25H,3,6-7,10,13-14,19-20,22H2,1H3,(H,32,35)/t38-/m1/s1
• InChIKey: MUJWCGZEJNELMR-KXQOOQHDSA-N
• XLogP: 5.40
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663132) is (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN(CCCNC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@]2=O)C1CCCCC1.

What is the InChIKey of (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is MUJWCGZEJNELMR-KXQOOQHDSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-33(25-13-6-3-7-14-25)20-10-19-32-30(35)24-17-18-29-27(21-24)34(22-23-11-4-2-5-12-23)31(36)26-15-8-9-16-28(26)38(29)37/h2,4-5,8-9,11-12,15-18,21,25H,3,6-7,10,13-14,19-20,22H2,1H3,(H,32,35)/t38-/m1/s1.

What are the key properties of (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 529.71 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-benzyl-N-[3-[cyclohexyl(methyl)amino]propyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).