(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C32H38ClN3O3S — CID 94486680

About (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 94486680) has the molecular formula C32H38ClN3O3S and a molecular weight of 580.19 g/mol. Its IUPAC name is (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 94486680
• Molecular Formula: C32H38ClN3O3S
• Molecular Weight: 580.19 g/mol
• Exact Mass: 579.23
• IUPAC Name: (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O)CC(C)C
• InChI: InChI=1S/C32H38ClN3O3S/c1-22(2)19-35(20-23(3)4)16-8-15-34-31(37)25-13-14-30-28(18-25)36(21-24-9-7-10-26(33)17-24)32(38)27-11-5-6-12-29(27)40(30)39/h5-7,9-14,17-18,22-23H,8,15-16,19-21H2,1-4H3,(H,34,37)/t40-/m1/s1
• InChIKey: PTFRJGLKGAZHQW-RRHRGVEJSA-N
• XLogP: 6.40
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.19
LogP ≤ 5	6.40
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)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 94486680) is (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CC(C)CN(CCCNC(=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O)CC(C)C.

What is the InChIKey of (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is PTFRJGLKGAZHQW-RRHRGVEJSA-N. The full InChI is InChI=1S/C32H38ClN3O3S/c1-22(2)19-35(20-23(3)4)16-8-15-34-31(37)25-13-14-30-28(18-25)36(21-24-9-7-10-26(33)17-24)32(38)27-11-5-6-12-29(27)40(30)39/h5-7,9-14,17-18,22-23H,8,15-16,19-21H2,1-4H3,(H,34,37)/t40-/m1/s1.

What are the key properties of (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

(11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 580.19 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-N-[3-[bis(2-methylpropyl)amino]propyl]-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 94486680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).