(3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

C26H32ClF3N4O4S — CID 134608938

About (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

(3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134608938) has the molecular formula C26H32ClF3N4O4S and a molecular weight of 589.08 g/mol. Its IUPAC name is (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
• PubChem CID: 134608938
• Molecular Formula: C26H32ClF3N4O4S
• Molecular Weight: 589.08 g/mol
• Exact Mass: 588.18
• IUPAC Name: (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
• SMILES: CC(C)(C)C(=O)NCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@@H](N)CS2.Cl
• InChI: InChI=1S/C26H31F3N4O4S.ClH/c1-25(2,3)24(36)32-12-4-11-31-22(34)17-7-10-21-20(13-17)33(23(35)19(30)15-38-21)14-16-5-8-18(9-6-16)37-26(27,28)29;/h5-10,13,19H,4,11-12,14-15,30H2,1-3H3,(H,31,34)(H,32,36);1H/t19-;/m0./s1
• InChIKey: UJERHHCXOJGZMQ-FYZYNONXSA-N
• XLogP: 4.26
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.08
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?

The IUPAC name of (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (CID 134608938) is (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.

What is the SMILES notation for (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?

The canonical SMILES for (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is CC(C)(C)C(=O)NCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@@H](N)CS2.Cl.

What is the InChIKey of (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?

The InChIKey is UJERHHCXOJGZMQ-FYZYNONXSA-N. The full InChI is InChI=1S/C26H31F3N4O4S.ClH/c1-25(2,3)24(36)32-12-4-11-31-22(34)17-7-10-21-20(13-17)33(23(35)19(30)15-38-21)14-16-5-8-18(9-6-16)37-26(27,28)29;/h5-10,13,19H,4,11-12,14-15,30H2,1-3H3,(H,31,34)(H,32,36);1H/t19-;/m0./s1.

What are the key properties of (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?

(3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 589.08 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134608938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).