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

C32H34F3N5O6S — CID 146399347

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

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (PubChem CID 146399347) has the molecular formula C32H34F3N5O6S and a molecular weight of 673.71 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• PubChem CID: 146399347
• Molecular Formula: C32H34F3N5O6S
• Molecular Weight: 673.71 g/mol
• Exact Mass: 673.22
• IUPAC Name: (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid
• SMILES: Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)C[C@]1(CCOC1)O2
• InChI: InChI=1S/C32H34F3N5O6S/c1-18-12-24-27(36-14-18)46-31(9-11-45-17-31)16-39(47(24,43)44)15-22-13-21(7-6-19(22)2)25(30(4,5)29(41)42)23-8-10-40-26(20(23)3)37-38-28(40)32(33,34)35/h6-8,10,12-14,25H,9,11,15-17H2,1-5H3,(H,41,42)/t25-,31+/m1/s1
• InChIKey: DXJOBVJPDYRVRL-NJHZRGNWSA-N
• XLogP: 5.05
• TPSA: 136.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.71
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The IUPAC name of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid (CID 146399347) is (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid.

What is the SMILES notation for (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The canonical SMILES for (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](c3ccn4c(C(F)(F)F)nnc4c3C)C(C)(C)C(=O)O)ccc1C)C[C@]1(CCOC1)O2.

What is the InChIKey of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

The InChIKey is DXJOBVJPDYRVRL-NJHZRGNWSA-N. The full InChI is InChI=1S/C32H34F3N5O6S/c1-18-12-24-27(36-14-18)46-31(9-11-45-17-31)16-39(47(24,43)44)15-22-13-21(7-6-19(22)2)25(30(4,5)29(41)42)23-8-10-40-26(20(23)3)37-38-28(40)32(33,34)35/h6-8,10,12-14,25H,9,11,15-17H2,1-5H3,(H,41,42)/t25-,31+/m1/s1.

What are the key properties of (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid?

(3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid has a molecular weight of 673.71 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2,2-dimethyl-3-[4-methyl-3-[[(4S)-8-methyl-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-oxolane]-2-yl]methyl]phenyl]-3-[8-methyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]propanoic acid is sourced from PubChem (CID 146399347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).