(3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane

C31H38N6O4S — CID 167623717

About (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane

(3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane (PubChem CID 167623717) has the molecular formula C31H38N6O4S and a molecular weight of 590.75 g/mol. Its IUPAC name is (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane.

Molecular Properties

• Compound Name: (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane
• PubChem CID: 167623717
• Molecular Formula: C31H38N6O4S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.27
• IUPAC Name: (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane
• SMILES: C.Cc1cc2cc([C@H](CC(=O)O)c3ccc(C)c(CN4C[C@H]5CCCCN5c5ncccc5S4(=O)=O)c3)n(C)c2nn1
• InChI: InChI=1S/C30H34N6O4S.CH4/c1-19-9-10-21(25(16-28(37)38)26-15-22-13-20(2)32-33-29(22)34(26)3)14-23(19)17-35-18-24-7-4-5-12-36(24)30-27(41(35,39)40)8-6-11-31-30;/h6,8-11,13-15,24-25H,4-5,7,12,16-18H2,1-3H3,(H,37,38);1H4/t24-,25-;/m1./s1
• InChIKey: MUGKHZHCCMDDKD-JIMLSGQQSA-N
• XLogP: 4.79
• TPSA: 121.52 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	590.75
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane?

The IUPAC name of (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane (CID 167623717) is (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane.

What is the SMILES notation for (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane?

The canonical SMILES for (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane is C.Cc1cc2cc([C@H](CC(=O)O)c3ccc(C)c(CN4C[C@H]5CCCCN5c5ncccc5S4(=O)=O)c3)n(C)c2nn1.

What is the InChIKey of (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane?

The InChIKey is MUGKHZHCCMDDKD-JIMLSGQQSA-N. The full InChI is InChI=1S/C30H34N6O4S.CH4/c1-19-9-10-21(25(16-28(37)38)26-15-22-13-20(2)32-33-29(22)34(26)3)14-23(19)17-35-18-24-7-4-5-12-36(24)30-27(41(35,39)40)8-6-11-31-30;/h6,8-11,13-15,24-25H,4-5,7,12,16-18H2,1-3H3,(H,37,38);1H4/t24-,25-;/m1./s1.

What are the key properties of (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane?

(3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane has a molecular weight of 590.75 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3,7-dimethylpyrrolo[2,3-c]pyridazin-6-yl)-3-[3-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-4-methylphenyl]propanoic acid;methane is sourced from PubChem (CID 167623717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).