5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C30H33N3O4S — CID 92663244

About 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 92663244) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 92663244
• Molecular Formula: C30H33N3O4S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.22
• IUPAC Name: 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C30H33N3O4S/c1-4-32-15-7-8-24(32)18-31-29(34)22-13-14-28-26(17-22)33(19-23-16-20(2)11-12-21(23)3)30(35)25-9-5-6-10-27(25)38(28,36)37/h5-6,9-14,16-17,24H,4,7-8,15,18-19H2,1-3H3,(H,31,34)/t24-/m0/s1
• InChIKey: LAVANMOSANURBM-DEOSSOPVSA-N
• XLogP: 4.51
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 92663244) is 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)N(Cc1cc(C)ccc1C)C(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is LAVANMOSANURBM-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-4-32-15-7-8-24(32)18-31-29(34)22-13-14-28-26(17-22)33(19-23-16-20(2)11-12-21(23)3)30(35)25-9-5-6-10-27(25)38(28,36)37/h5-6,9-14,16-17,24H,4,7-8,15,18-19H2,1-3H3,(H,31,34)/t24-/m0/s1.

What are the key properties of 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide?

5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 531.68 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,5-dimethylphenyl)methyl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 92663244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).