(11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide

C28H26ClN3O4S — CID 94486675

About (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide

(11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 94486675) has the molecular formula C28H26ClN3O4S and a molecular weight of 536.05 g/mol. Its IUPAC name is (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 94486675
• Molecular Formula: C28H26ClN3O4S
• Molecular Weight: 536.05 g/mol
• Exact Mass: 535.13
• IUPAC Name: (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCCCN1CCCC1=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O
• InChI: InChI=1S/C28H26ClN3O4S/c29-21-7-3-6-19(16-21)18-32-23-17-20(27(34)30-13-5-15-31-14-4-10-26(31)33)11-12-25(23)37(36)24-9-2-1-8-22(24)28(32)35/h1-3,6-9,11-12,16-17H,4-5,10,13-15,18H2,(H,30,34)/t37-/m1/s1
• InChIKey: QUPHQXITQKTRMS-DIPNUNPCSA-N
• XLogP: 4.41
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.05
LogP ≤ 5	4.41
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-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 94486675) is (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCCN1CCCC1=O)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1[S@]2=O.

What is the InChIKey of (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is QUPHQXITQKTRMS-DIPNUNPCSA-N. The full InChI is InChI=1S/C28H26ClN3O4S/c29-21-7-3-6-19(16-21)18-32-23-17-20(27(34)30-13-5-15-31-14-4-10-26(31)33)11-12-25(23)37(36)24-9-2-1-8-22(24)28(32)35/h1-3,6-9,11-12,16-17H,4-5,10,13-15,18H2,(H,30,34)/t37-/m1/s1.

What are the key properties of (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide?

(11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 536.05 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-5-[(3-chlorophenyl)methyl]-6,11-dioxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 94486675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).