(11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide

C31H28N2O3S — CID 92663121

About (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide

(11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663121) has the molecular formula C31H28N2O3S and a molecular weight of 508.64 g/mol. Its IUPAC name is (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92663121
• Molecular Formula: C31H28N2O3S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.18
• IUPAC Name: (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O
• InChI: InChI=1S/C31H28N2O3S/c1-22(16-17-23-10-4-2-5-11-23)32-30(34)25-18-19-29-27(20-25)33(21-24-12-6-3-7-13-24)31(35)26-14-8-9-15-28(26)37(29)36/h2-15,18-20,22H,16-17,21H2,1H3,(H,32,34)/t22-,37-/m0/s1
• InChIKey: NAQGWXVYYDZZRW-QSSUKDSPSA-N
• XLogP: 5.76
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663121) is (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide is C[C@@H](CCc1ccccc1)NC(=O)c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1[S@@]2=O.

What is the InChIKey of (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is NAQGWXVYYDZZRW-QSSUKDSPSA-N. The full InChI is InChI=1S/C31H28N2O3S/c1-22(16-17-23-10-4-2-5-11-23)32-30(34)25-18-19-29-27(20-25)33(21-24-12-6-3-7-13-24)31(35)26-14-8-9-15-28(26)37(29)36/h2-15,18-20,22H,16-17,21H2,1H3,(H,32,34)/t22-,37-/m0/s1.

What are the key properties of (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide?

(11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 508.64 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-5-benzyl-6,11-dioxo-N-[(2S)-4-phenylbutan-2-yl]benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).