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

C24H27ClN2O5S — CID 162195247

IUPAC(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(C(=O)COC3CCCCC3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H27ClN2O5S/c25-18-9-6-16(7-10-18)13-27-21-12-17(22(28)14-32-19-4-2-1-3-5-19)8-11-23(21)33(30,31)15-20(26)24(27)29/h6-12,19-20H,1-5,13-15,26H2/t20-/m0/s1
InChIKeyZQVULMXJQGAAFV-FQEVSTJZSA-N
MW491.01 g/mol
LogP3.52
Rot. Bonds6

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

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 162195247) has the molecular formula C24H27ClN2O5S and a molecular weight of 491.01 g/mol. Its IUPAC name is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID162195247
Molecular FormulaC24H27ClN2O5S
Molecular Weight491.01 g/mol
Exact Mass490.13
IUPAC Name(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESN[C@H]1CS(=O)(=O)c2ccc(C(=O)COC3CCCCC3)cc2N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C24H27ClN2O5S/c25-18-9-6-16(7-10-18)13-27-21-12-17(22(28)14-32-19-4-2-1-3-5-19)8-11-23(21)33(30,31)15-20(26)24(27)29/h6-12,19-20H,1-5,13-15,26H2/t20-/m0/s1
InChIKeyZQVULMXJQGAAFV-FQEVSTJZSA-N
XLogP3.52
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Related Compounds

(3R)-3-amino-5-[(4-chlorophenyl)methyl]-1,1-dioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 146862817
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 137357990
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-N-[(1R)-1-(oxan-4-yl)ethyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608734
(3R)-N-[[4-(5-acetamidopentoxy)phenyl]methyl]-3-amino-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide;hydrochloride
CID 134609261
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(3,3-difluorocyclobutyl)acetyl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 157087502
(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-5-[(4-chlorophenyl)methyl]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 159104305
(2R,3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[2-(2,2-difluorocyclopropyl)acetyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 160726554
(3R)-3-amino-N-(4,4-difluorocyclohexyl)-5-[(4-methoxyphenyl)methyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134609179
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-[5-(cyclohexylamino)-1,3,4-oxadiazol-2-yl]-8-fluoro-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 171774076
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-1,1,4-trioxo-N-phenoxy-2,3-dihydro-1λ6,5-benzothiazepine-7-carboxamide
CID 134608751
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-8-fluoro-7-hex-5-ynoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 148709114

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 162195247) is (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is N[C@H]1CS(=O)(=O)c2ccc(C(=O)COC3CCCCC3)cc2N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is ZQVULMXJQGAAFV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c25-18-9-6-16(7-10-18)13-27-21-12-17(22(28)14-32-19-4-2-1-3-5-19)8-11-23(21)33(30,31)15-20(26)24(27)29/h6-12,19-20H,1-5,13-15,26H2/t20-/m0/s1.
What are the key properties of (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 491.01 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 162195247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).