(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

C24H32ClN3O2S — CID 134608943

IUPAC(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@@H](N)CS2.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-15(2)26-22(28)17-8-11-21-20(12-17)27(23(29)19(25)14-30-21)13-16-6-9-18(10-7-16)24(3,4)5;/h6-12,15,19H,13-14,25H2,1-5H3,(H,26,28);1H/t19-;/m0./s1
InChIKeyZVYFXISTBJNAIF-FYZYNONXSA-N
MW462.06 g/mol
LogP4.51
Rot. Bonds4

About (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride

(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride (PubChem CID 134608943) has the molecular formula C24H32ClN3O2S and a molecular weight of 462.06 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
PubChem CID134608943
Molecular FormulaC24H32ClN3O2S
Molecular Weight462.06 g/mol
Exact Mass461.19
IUPAC Name(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
SMILESCC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@@H](N)CS2.Cl
InChIInChI=1S/C24H31N3O2S.ClH/c1-15(2)26-22(28)17-8-11-21-20(12-17)27(23(29)19(25)14-30-21)13-16-6-9-18(10-7-16)24(3,4)5;/h6-12,15,19H,13-14,25H2,1-5H3,(H,26,28);1H/t19-;/m0./s1
InChIKeyZVYFXISTBJNAIF-FYZYNONXSA-N
XLogP4.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.06
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(3,4-dimethylpentanoyl)-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 157113127
(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-N-[3-(2,2-dimethylpropanoylamino)propyl]-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134608938
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carboxamide
CID 134608788
tert-butyl N-[(3R)-5-[(4-chloro-3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609114
(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
tert-butyl N-[(3R)-7-(butylcarbamoyl)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134608981
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-7-[1-(4-fluorophenyl)ethylcarbamoyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 134609042
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
4-[(4-chlorophenyl)methyl]-3-oxo-N-(1-phenylethyl)-1,4-benzothiazine-6-carboxamide
CID 4160206
tert-butyl N-[(3R)-7-(hydrazinecarbonyl)-4-oxo-5-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]carbamate
CID 164874041
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-N'-(2-methylpropyl)-4-oxo-2,3-dihydro-1,5-benzothiazepine-7-carbohydrazide
CID 134608947

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The IUPAC name of (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) is (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride.
What is the SMILES notation for (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The canonical SMILES for (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is CC(C)NC(=O)c1ccc2c(c1)N(Cc1ccc(C(C)(C)C)cc1)C(=O)[C@@H](N)CS2.Cl.
What is the InChIKey of (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
The InChIKey is ZVYFXISTBJNAIF-FYZYNONXSA-N. The full InChI is InChI=1S/C24H31N3O2S.ClH/c1-15(2)26-22(28)17-8-11-21-20(12-17)27(23(29)19(25)14-30-21)13-16-6-9-18(10-7-16)24(3,4)5;/h6-12,15,19H,13-14,25H2,1-5H3,(H,26,28);1H/t19-;/m0./s1.
What are the key properties of (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride?
(3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride has a molecular weight of 462.06 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-tert-butylphenyl)methyl]-4-oxo-N-propan-2-yl-2,3-dihydro-1,5-benzothiazepine-7-carboxamide;hydrochloride is sourced from PubChem (CID 134608943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).