3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid

C26H30F2N4O6S — CID 135123497

IUPAC3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(OCc3cn(CC)nn3)C(F)(F)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C26H30F2N4O6S/c1-4-21-15-32(39(35,36)23-9-7-6-8-22(23)38-21)13-19-12-18(11-10-17(19)3)24(26(27,28)25(33)34)37-16-20-14-31(5-2)30-29-20/h6-12,14,21,24H,4-5,13,15-16H2,1-3H3,(H,33,34)/t21-,24?/m1/s1
InChIKeyPZDGQMSXHDLWOS-CILPGNKCSA-N
MW564.61 g/mol
LogP3.95
Rot. Bonds10

About 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid (PubChem CID 135123497) has the molecular formula C26H30F2N4O6S and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid
PubChem CID135123497
Molecular FormulaC26H30F2N4O6S
Molecular Weight564.61 g/mol
Exact Mass564.19
IUPAC Name3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid
SMILESCC[C@@H]1CN(Cc2cc(C(OCc3cn(CC)nn3)C(F)(F)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C26H30F2N4O6S/c1-4-21-15-32(39(35,36)23-9-7-6-8-22(23)38-21)13-19-12-18(11-10-17(19)3)24(26(27,28)25(33)34)37-16-20-14-31(5-2)30-29-20/h6-12,14,21,24H,4-5,13,15-16H2,1-3H3,(H,33,34)/t21-,24?/m1/s1
InChIKeyPZDGQMSXHDLWOS-CILPGNKCSA-N
XLogP3.95
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid (CID 135123497) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid is CC[C@@H]1CN(Cc2cc(C(OCc3cn(CC)nn3)C(F)(F)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid?
The InChIKey is PZDGQMSXHDLWOS-CILPGNKCSA-N. The full InChI is InChI=1S/C26H30F2N4O6S/c1-4-21-15-32(39(35,36)23-9-7-6-8-22(23)38-21)13-19-12-18(11-10-17(19)3)24(26(27,28)25(33)34)37-16-20-14-31(5-2)30-29-20/h6-12,14,21,24H,4-5,13,15-16H2,1-3H3,(H,33,34)/t21-,24?/m1/s1.
What are the key properties of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid?
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid has a molecular weight of 564.61 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[(1-ethyltriazol-4-yl)methoxy]-2,2-difluoropropanoic acid is sourced from PubChem (CID 135123497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).