(3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

C30H35N7O4S — CID 146399958

About (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid

(3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 146399958) has the molecular formula C30H35N7O4S and a molecular weight of 589.72 g/mol. Its IUPAC name is (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 146399958
• Molecular Formula: C30H35N7O4S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.25
• IUPAC Name: (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
• SMILES: CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc(C)c(CN4C[C@H]5CCCCN5c5ncccc5S4(=O)=O)n3)ccc21
• InChI: InChI=1S/C30H35N7O4S/c1-4-37-26-13-11-22(20(3)29(26)33-34-37)23(16-28(38)39)24-12-10-19(2)25(32-24)18-35-17-21-8-5-6-15-36(21)30-27(42(35,40)41)9-7-14-31-30/h7,9-14,21,23H,4-6,8,15-18H2,1-3H3,(H,38,39)/t21-,23-/m1/s1
• InChIKey: OIGTWXZKOGKOHT-FYYLOGMGSA-N
• XLogP: 4.03
• TPSA: 134.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid (CID 146399958) is (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc(C)c(CN4C[C@H]5CCCCN5c5ncccc5S4(=O)=O)n3)ccc21.

What is the InChIKey of (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is OIGTWXZKOGKOHT-FYYLOGMGSA-N. The full InChI is InChI=1S/C30H35N7O4S/c1-4-37-26-13-11-22(20(3)29(26)33-34-37)23(16-28(38)39)24-12-10-19(2)25(32-24)18-35-17-21-8-5-6-15-36(21)30-27(42(35,40)41)9-7-14-31-30/h7,9-14,21,23H,4-6,8,15-18H2,1-3H3,(H,38,39)/t21-,23-/m1/s1.

What are the key properties of (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid?

(3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 589.72 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 146399958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).