(2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide

C31H38F2N2O6S — CID 69065766

IUPAC(2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide
SMILESCO[C@@H](C(=O)NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@@H]1O
InChIInChI=1S/C31H38F2N2O6S/c1-30(2,3)12-11-23-25(36)26(41-31(4,5)40-23)27(39-6)28(37)34-21-17-42-24-10-8-7-9-22(24)35(29(21)38)16-18-13-19(32)15-20(33)14-18/h7-15,21,23,25-27,36H,16-17H2,1-6H3,(H,34,37)/t21?,23-,25+,26-,27-/m1/s1
InChIKeyOQWUPBPTCGBZNB-FXQHUQFDSA-N
MW604.72 g/mol
LogP4.59
Rot. Bonds7

About (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide

(2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide (PubChem CID 69065766) has the molecular formula C31H38F2N2O6S and a molecular weight of 604.72 g/mol. Its IUPAC name is (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound Name(2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide
PubChem CID69065766
Molecular FormulaC31H38F2N2O6S
Molecular Weight604.72 g/mol
Exact Mass604.24
IUPAC Name(2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide
SMILESCO[C@@H](C(=O)NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@@H]1O
InChIInChI=1S/C31H38F2N2O6S/c1-30(2,3)12-11-23-25(36)26(41-31(4,5)40-23)27(39-6)28(37)34-21-17-42-24-10-8-7-9-22(24)35(29(21)38)16-18-13-19(32)15-20(33)14-18/h7-15,21,23,25-27,36H,16-17H2,1-6H3,(H,34,37)/t21?,23-,25+,26-,27-/m1/s1
InChIKeyOQWUPBPTCGBZNB-FXQHUQFDSA-N
XLogP4.59
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
The IUPAC name of (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide (CID 69065766) is (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide.
What is the SMILES notation for (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
The canonical SMILES for (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide is CO[C@@H](C(=O)NC1CSc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@@H]1O.
What is the InChIKey of (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
The InChIKey is OQWUPBPTCGBZNB-FXQHUQFDSA-N. The full InChI is InChI=1S/C31H38F2N2O6S/c1-30(2,3)12-11-23-25(36)26(41-31(4,5)40-23)27(39-6)28(37)34-21-17-42-24-10-8-7-9-22(24)35(29(21)38)16-18-13-19(32)15-20(33)14-18/h7-15,21,23,25-27,36H,16-17H2,1-6H3,(H,34,37)/t21?,23-,25+,26-,27-/m1/s1.
What are the key properties of (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
(2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide has a molecular weight of 604.72 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[(3,5-difluorophenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 69065766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).