(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

C31H36N4O5S — CID 118170079

IUPAC(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C31H36N4O5S/c1-7-23-18-35(41(38,39)27-11-9-8-10-26(27)40-23)17-22-16-21(13-12-19(22)2)28(31(4,5)30(36)37)24-14-15-25-29(20(24)3)32-33-34(25)6/h8-16,23,28H,7,17-18H2,1-6H3,(H,36,37)/t23-,28+/m1/s1
InChIKeyJXCOERQLGLXVIK-LXFBAYGMSA-N
MW576.72 g/mol
LogP5.19
Rot. Bonds7

About (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid

(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (PubChem CID 118170079) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
PubChem CID118170079
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
SMILESCC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1
InChIInChI=1S/C31H36N4O5S/c1-7-23-18-35(41(38,39)27-11-9-8-10-26(27)40-23)17-22-16-21(13-12-19(22)2)28(31(4,5)30(36)37)24-14-15-25-29(20(24)3)32-33-34(25)6/h8-16,23,28H,7,17-18H2,1-6H3,(H,36,37)/t23-,28+/m1/s1
InChIKeyJXCOERQLGLXVIK-LXFBAYGMSA-N
XLogP5.19
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid (CID 118170079) is (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is CC[C@@H]1CN(Cc2cc([C@@H](c3ccc4c(nnn4C)c3C)C(C)(C)C(=O)O)ccc2C)S(=O)(=O)c2ccccc2O1.
What is the InChIKey of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is JXCOERQLGLXVIK-LXFBAYGMSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-7-23-18-35(41(38,39)27-11-9-8-10-26(27)40-23)17-22-16-21(13-12-19(22)2)28(31(4,5)30(36)37)24-14-15-25-29(20(24)3)32-33-34(25)6/h8-16,23,28H,7,17-18H2,1-6H3,(H,36,37)/t23-,28+/m1/s1.
What are the key properties of (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid?
(3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 576.72 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 118170079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).