(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

C22H21ClF2N2O4S — CID 160726554

IUPAC(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
SMILESC[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)CC3CC3(F)F)ccc2S1(=O)=O
InChIInChI=1S/C22H21ClF2N2O4S/c1-12-20(26)21(29)27(11-13-2-5-16(23)6-3-13)17-8-14(4-7-19(17)32(12,30)31)18(28)9-15-10-22(15,24)25/h2-8,12,15,20H,9-11,26H2,1H3/t12-,15?,20+/m1/s1
InChIKeyRTUDUADKKUOWBX-QKOJZHJZSA-N
MW482.94 g/mol
LogP3.60
Rot. Bonds5

About (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

(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 (PubChem CID 160726554) has the molecular formula C22H21ClF2N2O4S and a molecular weight of 482.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160726554
Molecular FormulaC22H21ClF2N2O4S
Molecular Weight482.94 g/mol
Exact Mass482.09
IUPAC Name(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
SMILESC[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)CC3CC3(F)F)ccc2S1(=O)=O
InChIInChI=1S/C22H21ClF2N2O4S/c1-12-20(26)21(29)27(11-13-2-5-16(23)6-3-13)17-8-14(4-7-19(17)32(12,30)31)18(28)9-15-10-22(15,24)25/h2-8,12,15,20H,9-11,26H2,1H3/t12-,15?,20+/m1/s1
InChIKeyRTUDUADKKUOWBX-QKOJZHJZSA-N
XLogP3.60
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
(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
tert-butyl N-[(3R)-5-[(4-cyclopropylphenyl)methyl]-7-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 162256098
(3R)-3-amino-5-[(4-chlorophenyl)methyl]-7-(2-cyclohexyloxyacetyl)-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
CID 162195247
(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
(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
tert-butyl N-[(3R)-5-[(4-chlorophenyl)methyl]-1,1,4-trioxo-7-[2-[(3S)-oxolan-3-yl]acetyl]-2,3-dihydro-1λ6,5-benzothiazepin-3-yl]carbamate
CID 146724938
(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)-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]-7-[2-(2-methylpropoxy)acetyl]-2,3-dihydro-1,5-benzothiazepin-4-one;hydrochloride
CID 159516131
(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]-8-fluoro-7-octadecanoyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 159104305

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H](N)C(=O)N(Cc2ccc(Cl)cc2)c2cc(C(=O)CC3CC3(F)F)ccc2S1(=O)=O.
What is the InChIKey of (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?
The InChIKey is RTUDUADKKUOWBX-QKOJZHJZSA-N. The full InChI is InChI=1S/C22H21ClF2N2O4S/c1-12-20(26)21(29)27(11-13-2-5-16(23)6-3-13)17-8-14(4-7-19(17)32(12,30)31)18(28)9-15-10-22(15,24)25/h2-8,12,15,20H,9-11,26H2,1H3/t12-,15?,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 482.94 g/mol, XLogP of 3.60, 5 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]-7-[2-(2,2-difluorocyclopropyl)acetyl]-2-methyl-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 160726554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).