(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C23H24ClF3N2O4S — CID 158274693

About (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one

(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 158274693) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

• Compound Name: (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• PubChem CID: 158274693
• Molecular Formula: C23H24ClF3N2O4S
• Molecular Weight: 516.97 g/mol
• Exact Mass: 516.11
• IUPAC Name: (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one
• SMILES: C[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)CCCCC(F)(F)F)ccc2S1(=O)=O
• InChI: InChI=1S/C23H24ClF3N2O4S/c1-14-21(28)22(31)29(13-15-5-8-17(24)9-6-15)18-12-16(7-10-20(18)34(14,32)33)19(30)4-2-3-11-23(25,26)27/h5-10,12,14,21H,2-4,11,13,28H2,1H3/t14-,21+/m1/s1
• InChIKey: GJLQXFYDZDYHFE-SZNDQCEHSA-N
• XLogP: 4.68
• TPSA: 97.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
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]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The IUPAC name of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 158274693) is (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

What is the SMILES notation for (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The canonical SMILES for (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one is C[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)CCCCC(F)(F)F)ccc2S1(=O)=O.

What is the InChIKey of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

The InChIKey is GJLQXFYDZDYHFE-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c1-14-21(28)22(31)29(13-15-5-8-17(24)9-6-15)18-12-16(7-10-20(18)34(14,32)33)19(30)4-2-3-11-23(25,26)27/h5-10,12,14,21H,2-4,11,13,28H2,1H3/t14-,21+/m1/s1.

What are the key properties of (2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one?

(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 516.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 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]-2-methyl-1,1-dioxo-7-(6,6,6-trifluorohexanoyl)-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 158274693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).