(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

C31H36N6O4S — CID 161040512

About (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid

(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (PubChem CID 161040512) has the molecular formula C31H36N6O4S and a molecular weight of 588.73 g/mol. Its IUPAC name is (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
• PubChem CID: 161040512
• Molecular Formula: C31H36N6O4S
• Molecular Weight: 588.73 g/mol
• Exact Mass: 588.25
• IUPAC Name: (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](CC(=O)O)c3ccn4c(C)nnc4c3C)ccc1C)C[C@@H]1CCCCN21
• InChI: InChI=1S/C31H36N6O4S/c1-19-13-28-31(32-16-19)37-11-6-5-7-25(37)18-35(42(28,40)41)17-24-14-23(9-8-20(24)2)27(15-29(38)39)26-10-12-36-22(4)33-34-30(36)21(26)3/h8-10,12-14,16,25,27H,5-7,11,15,17-18H2,1-4H3,(H,38,39)/t25-,27-/m0/s1
• InChIKey: UAUYCTCFUVUBRC-BDYUSTAISA-N
• XLogP: 4.53
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.73
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid (CID 161040512) is (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is Cc1cnc2c(c1)S(=O)(=O)N(Cc1cc([C@H](CC(=O)O)c3ccn4c(C)nnc4c3C)ccc1C)C[C@@H]1CCCCN21.

What is the InChIKey of (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

The InChIKey is UAUYCTCFUVUBRC-BDYUSTAISA-N. The full InChI is InChI=1S/C31H36N6O4S/c1-19-13-28-31(32-16-19)37-11-6-5-7-25(37)18-35(42(28,40)41)17-24-14-23(9-8-20(24)2)27(15-29(38)39)26-10-12-36-22(4)33-34-30(36)21(26)3/h8-10,12-14,16,25,27H,5-7,11,15,17-18H2,1-4H3,(H,38,39)/t25-,27-/m0/s1.

What are the key properties of (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid?

(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid has a molecular weight of 588.73 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(11S)-5-methyl-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 161040512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).