(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid

C30H34N6O4S — CID 162094597

About (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid

(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid (PubChem CID 162094597) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid
• PubChem CID: 162094597
• Molecular Formula: C30H34N6O4S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.24
• IUPAC Name: (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid
• SMILES: Cc1ccc([C@H](CC(=O)O)c2ccn3c(C)nnc3c2C)cc1CN1C[C@]2(C)CCCN2c2ncccc2S1(=O)=O
• InChI: InChI=1S/C30H34N6O4S/c1-19-8-9-22(25(16-27(37)38)24-10-14-35-21(3)32-33-28(35)20(24)2)15-23(19)17-34-18-30(4)11-6-13-36(30)29-26(41(34,39)40)7-5-12-31-29/h5,7-10,12,14-15,25H,6,11,13,16-18H2,1-4H3,(H,37,38)/t25-,30-/m0/s1
• InChIKey: KPEKDEGNHFHBMW-QCDSWUKFSA-N
• XLogP: 4.22
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	4.22
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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid (CID 162094597) is (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid is Cc1ccc([C@H](CC(=O)O)c2ccn3c(C)nnc3c2C)cc1CN1C[C@]2(C)CCCN2c2ncccc2S1(=O)=O.

What is the InChIKey of (3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid?

The InChIKey is KPEKDEGNHFHBMW-QCDSWUKFSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-19-8-9-22(25(16-27(37)38)24-10-14-35-21(3)32-33-28(35)20(24)2)15-23(19)17-34-18-30(4)11-6-13-36(30)29-26(41(34,39)40)7-5-12-31-29/h5,7-10,12,14-15,25H,6,11,13,16-18H2,1-4H3,(H,37,38)/t25-,30-/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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid?

(3S)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[4-methyl-3-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid has a molecular weight of 574.71 g/mol, XLogP of 4.22, 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-[[(6S)-6-methyl-9,9-dioxo-9λ6-thia-2,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162094597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).