(3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride

C31H36Cl2N4O6S — CID 134609261

About (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride

(3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134609261) has the molecular formula C31H36Cl2N4O6S and a molecular weight of 663.62 g/mol. Its IUPAC name is (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
• PubChem CID: 134609261
• Molecular Formula: C31H36Cl2N4O6S
• Molecular Weight: 663.62 g/mol
• Exact Mass: 662.17
• IUPAC Name: (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
• SMILES: CC(=O)NCCCCCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)[C@@H](N)CS3(=O)=O)cc1.Cl
• InChI: InChI=1S/C31H35ClN4O6S.ClH/c1-21(37)34-15-3-2-4-16-42-26-12-7-22(8-13-26)18-35-30(38)24-9-14-29-28(17-24)36(19-23-5-10-25(32)11-6-23)31(39)27(33)20-43(29,40)41;/h5-14,17,27H,2-4,15-16,18-20,33H2,1H3,(H,34,37)(H,35,38);1H/t27-;/m0./s1
• InChIKey: PVMMJXDGOKYQEL-YCBFMBTMSA-N
• XLogP: 4.02
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.62
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

The IUPAC name of (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride (CID 134609261) is (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride.

What is the SMILES notation for (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

The canonical SMILES for (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride is CC(=O)NCCCCCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccc(Cl)cc2)C(=O)[C@@H](N)CS3(=O)=O)cc1.Cl.

What is the InChIKey of (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

The InChIKey is PVMMJXDGOKYQEL-YCBFMBTMSA-N. The full InChI is InChI=1S/C31H35ClN4O6S.ClH/c1-21(37)34-15-3-2-4-16-42-26-12-7-22(8-13-26)18-35-30(38)24-9-14-29-28(17-24)36(19-23-5-10-25(32)11-6-23)31(39)27(33)20-43(29,40)41;/h5-14,17,27H,2-4,15-16,18-20,33H2,1H3,(H,34,37)(H,35,38);1H/t27-;/m0./s1.

What are the key properties of (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

(3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 663.62 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134609261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).