2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid

C36H36N2O5S2 — CID 14980563

About 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid

2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid (PubChem CID 14980563) has the molecular formula C36H36N2O5S2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid
• PubChem CID: 14980563
• Molecular Formula: C36H36N2O5S2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.21
• IUPAC Name: 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid
• SMILES: CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(S(C)(=O)=O)cc2)S1
• InChI: InChI=1S/C36H36N2O5S2/c1-23-18-29-32(43-22-27-13-12-26(20-37-27)25-8-6-5-7-9-25)17-16-30-33(29)34(44-23)31(19-36(2,3)35(39)40)38(30)21-24-10-14-28(15-11-24)45(4,41)42/h5-17,20,23H,18-19,21-22H2,1-4H3,(H,39,40)
• InChIKey: FCNMXSHYAFVTJJ-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid (CID 14980563) is 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid is CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(S(C)(=O)=O)cc2)S1.

What is the InChIKey of 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid?

The InChIKey is FCNMXSHYAFVTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5S2/c1-23-18-29-32(43-22-27-13-12-26(20-37-27)25-8-6-5-7-9-25)17-16-30-33(29)34(44-23)31(19-36(2,3)35(39)40)38(30)21-24-10-14-28(15-11-24)45(4,41)42/h5-17,20,23H,18-19,21-22H2,1-4H3,(H,39,40).

What are the key properties of 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid?

2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid has a molecular weight of 640.83 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[6-methyl-2-[(4-methylsulfonylphenyl)methyl]-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]propanoic acid is sourced from PubChem (CID 14980563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).