(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride

C22H23Cl2F4N3O4S — CID 134609076

About (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride

(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134609076) has the molecular formula C22H23Cl2F4N3O4S and a molecular weight of 572.41 g/mol. Its IUPAC name is (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
• PubChem CID: 134609076
• Molecular Formula: C22H23Cl2F4N3O4S
• Molecular Weight: 572.41 g/mol
• Exact Mass: 571.07
• IUPAC Name: (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
• SMILES: C[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)NCCCC(F)(F)F)c(F)cc2S1(=O)=O.Cl
• InChI: InChI=1S/C22H22ClF4N3O4S.ClH/c1-12-19(28)21(32)30(11-13-3-5-14(23)6-4-13)17-9-15(16(24)10-18(17)35(12,33)34)20(31)29-8-2-7-22(25,26)27;/h3-6,9-10,12,19H,2,7-8,11,28H2,1H3,(H,29,31);1H/t12-,19+;/m1./s1
• InChIKey: OOTDZTQIZMQJNE-LHTCIHGGSA-N
• XLogP: 4.01
• TPSA: 109.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.41
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

The IUPAC name of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride (CID 134609076) is (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride.

What is the SMILES notation for (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

The canonical SMILES for (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride is C[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)NCCCC(F)(F)F)c(F)cc2S1(=O)=O.Cl.

What is the InChIKey of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

The InChIKey is OOTDZTQIZMQJNE-LHTCIHGGSA-N. The full InChI is InChI=1S/C22H22ClF4N3O4S.ClH/c1-12-19(28)21(32)30(11-13-3-5-14(23)6-4-13)17-9-15(16(24)10-18(17)35(12,33)34)20(31)29-8-2-7-22(25,26)27;/h3-6,9-10,12,19H,2,7-8,11,28H2,1H3,(H,29,31);1H/t12-,19+;/m1./s1.

What are the key properties of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride?

(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 572.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-2-methyl-1,1,4-trioxo-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134609076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).