3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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

C36H43F3N6O7S — CID 146399607

About 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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

3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 146399607) has the molecular formula C36H43F3N6O7S and a molecular weight of 760.84 g/mol. Its IUPAC name is 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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: 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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: 146399607
• Molecular Formula: C36H43F3N6O7S
• Molecular Weight: 760.84 g/mol
• Exact Mass: 760.29
• IUPAC Name: 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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: Cc1ccc(C(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(N[C@H](C)CCO)ccc2S1(=O)=O
• InChI: InChI=1S/C36H43F3N6O7S/c1-21-6-7-24(29(34(4,5)33(47)48)26-10-14-45-30(23(26)3)42-43-32(45)36(37,38)39)18-25(21)19-44-20-35(12-16-51-17-13-35)52-31-27(53(44,49)50)8-9-28(41-31)40-22(2)11-15-46/h6-10,14,18,22,29,46H,11-13,15-17,19-20H2,1-5H3,(H,40,41)(H,47,48)/t22-,29?/m1/s1
• InChIKey: JCEWKODHUJOFSX-DMDVIOLWSA-N
• XLogP: 5.32
• TPSA: 168.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.84
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 146399607) is 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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(c2ccn3c(C(F)(F)F)nnc3c2C)C(C)(C)C(=O)O)cc1CN1CC2(CCOCC2)Oc2nc(N[C@H](C)CCO)ccc2S1(=O)=O.

What is the InChIKey of 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 JCEWKODHUJOFSX-DMDVIOLWSA-N. The full InChI is InChI=1S/C36H43F3N6O7S/c1-21-6-7-24(29(34(4,5)33(47)48)26-10-14-45-30(23(26)3)42-43-32(45)36(37,38)39)18-25(21)19-44-20-35(12-16-51-17-13-35)52-31-27(53(44,49)50)8-9-28(41-31)40-22(2)11-15-46/h6-10,14,18,22,29,46H,11-13,15-17,19-20H2,1-5H3,(H,40,41)(H,47,48)/t22-,29?/m1/s1.

What are the key properties of 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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?

3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 760.84 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[7-[[(2R)-4-hydroxybutan-2-yl]amino]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-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 146399607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).