(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

C23H28Cl2N2O2S — CID 157113127

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC(C)C(C)CC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl
InChIInChI=1S/C23H27ClN2O2S.ClH/c1-14(2)15(3)10-21(27)17-6-9-22-20(11-17)26(23(28)19(25)13-29-22)12-16-4-7-18(24)8-5-16;/h4-9,11,14-15,19H,10,12-13,25H2,1-3H3;1H/t15?,19-;/m0./s1
InChIKeyUZNUYBVZVVKDLP-VYBJUCHJSA-N
MW467.46 g/mol
LogP5.59
Rot. Bonds6

About (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (PubChem CID 157113127) has the molecular formula C23H28Cl2N2O2S and a molecular weight of 467.46 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
PubChem CID157113127
Molecular FormulaC23H28Cl2N2O2S
Molecular Weight467.46 g/mol
Exact Mass466.12
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
SMILESCC(C)C(C)CC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl
InChIInChI=1S/C23H27ClN2O2S.ClH/c1-14(2)15(3)10-21(27)17-6-9-22-20(11-17)26(23(28)19(25)13-29-22)12-16-4-7-18(24)8-5-16;/h4-9,11,14-15,19H,10,12-13,25H2,1-3H3;1H/t15?,19-;/m0./s1
InChIKeyUZNUYBVZVVKDLP-VYBJUCHJSA-N
XLogP5.59
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.46
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 159516131
(3R)-3-amino-7-[2-(5-tert-butyl-1,2-oxazol-3-yl)acetyl]-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 157334972
(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608943
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
CID 134608947
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-4-oxo-7-(2-propoxyacetyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 162073750
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-(4-hydroxy-4-methylpentanoyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 147578338
(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
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609320
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[4-[(4-chlorophenyl)methyl]triazol-1-yl]-8-fluoro-2,3-dihydro-1,5-benzothiazepin-4-one
CID 164874038
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 162195247

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride (CID 157113127) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is CC(C)C(C)CC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)[C@@H](N)CS2.Cl.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
The InChIKey is UZNUYBVZVVKDLP-VYBJUCHJSA-N. The full InChI is InChI=1S/C23H27ClN2O2S.ClH/c1-14(2)15(3)10-21(27)17-6-9-22-20(11-17)26(23(28)19(25)13-29-22)12-16-4-7-18(24)8-5-16;/h4-9,11,14-15,19H,10,12-13,25H2,1-3H3;1H/t15?,19-;/m0./s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride has a molecular weight of 467.46 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride is sourced from PubChem (CID 157113127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).