(3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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

C36H43F3N6O6S — CID 163608150

About (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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[6,7-dihydro-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 163608150) has the molecular formula C36H43F3N6O6S and a molecular weight of 744.84 g/mol. Its IUPAC name is (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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[6,7-dihydro-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: 163608150
• Molecular Formula: C36H43F3N6O6S
• Molecular Weight: 744.84 g/mol
• Exact Mass: 744.29
• IUPAC Name: (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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
• SMILES: CC1=CC2=C(NC1OCCN1CCC1)OC1(CC1)CN(Cc1cc([C@@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)S2(=O)=O
• InChI: InChI=1S/C36H43F3N6O6S/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/h7-9,14,17-18,28,30,40H,6,10-13,15-16,19-20H2,1-5H3,(H,46,47)/t28-,30?/m0/s1
• InChIKey: HDOOTFWXLAZTPH-MBCWZBCWSA-N
• XLogP: 5.07
• TPSA: 138.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.84
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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[6,7-dihydro-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 163608150) is (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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[6,7-dihydro-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[6,7-dihydro-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 CC1=CC2=C(NC1OCCN1CCC1)OC1(CC1)CN(Cc1cc([C@@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)S2(=O)=O.

What is the InChIKey of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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 HDOOTFWXLAZTPH-MBCWZBCWSA-N. The full InChI is InChI=1S/C36H43F3N6O6S/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/h7-9,14,17-18,28,30,40H,6,10-13,15-16,19-20H2,1-5H3,(H,46,47)/t28-,30?/m0/s1.

What are the key properties of (3S)-3-[3-[[7-[2-(azetidin-1-yl)ethoxy]-8-methyl-1,1-dioxospiro[6,7-dihydro-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[6,7-dihydro-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 744.84 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 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[6,7-dihydro-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 163608150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).