(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

C36H41F3N6O6S — CID 146399410

IUPAC(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C36H41F3N6O6S/c1-21-7-8-24(28(34(4,5)33(46)47)26-9-14-45-29(23(26)3)41-42-32(45)36(37,38)39)18-25(21)19-44-20-35(10-11-35)51-31-27(52(44,48)49)17-22(2)30(40-31)50-16-15-43-12-6-13-43/h7-9,14,17-18,28H,6,10-13,15-16,19-20H2,1-5H3,(H,46,47)/t28-/m0/s1
InChIKeyKEUXVFIQYCKJGS-NDEPHWFRSA-N
MW742.82 g/mol
LogP5.51
Rot. Bonds10

About (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid

(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399410) has the molecular formula C36H41F3N6O6S and a molecular weight of 742.82 g/mol. Its IUPAC name is (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
PubChem CID146399410
Molecular FormulaC36H41F3N6O6S
Molecular Weight742.82 g/mol
Exact Mass742.28
IUPAC Name(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
SMILESCc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCC3)c(C)cc2S1(=O)=O
InChIInChI=1S/C36H41F3N6O6S/c1-21-7-8-24(28(34(4,5)33(46)47)26-9-14-45-29(23(26)3)41-42-32(45)36(37,38)39)18-25(21)19-44-20-35(10-11-35)51-31-27(52(44,48)49)17-22(2)30(40-31)50-16-15-43-12-6-13-43/h7-9,14,17-18,28H,6,10-13,15-16,19-20H2,1-5H3,(H,46,47)/t28-/m0/s1
InChIKeyKEUXVFIQYCKJGS-NDEPHWFRSA-N
XLogP5.51
TPSA139.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.82
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The IUPAC name of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399410) is (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1ccc([C@@H](c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CC2)Oc2nc(OCCN3CCC3)c(C)cc2S1(=O)=O.
What is the InChIKey of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
The InChIKey is KEUXVFIQYCKJGS-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H41F3N6O6S/c1-21-7-8-24(28(34(4,5)33(46)47)26-9-14-45-29(23(26)3)41-42-32(45)36(37,38)39)18-25(21)19-44-20-35(10-11-35)51-31-27(52(44,48)49)17-22(2)30(40-31)50-16-15-43-12-6-13-43/h7-9,14,17-18,28H,6,10-13,15-16,19-20H2,1-5H3,(H,46,47)/t28-/m0/s1.
What are the key properties of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?
(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 742.82 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,1'-cyclopropane]-2-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).