2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

C25H32N4O5S — CID 26742364

About 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 26742364) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 26742364
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid
• SMILES: COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CSCC(=O)O)nc(C)n2)cc1OC
• InChI: InChI=1S/C25H32N4O5S/c1-15-27-20(17-4-5-22(33-2)23(9-17)34-3)10-21(28-15)19-12-29-7-6-16(19)8-18(29)11-26-24(30)13-35-14-25(31)32/h4-5,9-10,16,18-19H,6-8,11-14H2,1-3H3,(H,26,30)(H,31,32)/t16-,18+,19-/m0/s1
• InChIKey: FFCBDERBXKIESX-UHOSZYNNSA-N
• XLogP: 2.58
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid (CID 26742364) is 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid is COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)CSCC(=O)O)nc(C)n2)cc1OC.

What is the InChIKey of 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is FFCBDERBXKIESX-UHOSZYNNSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-15-27-20(17-4-5-22(33-2)23(9-17)34-3)10-21(28-15)19-12-29-7-6-16(19)8-18(29)11-26-24(30)13-35-14-25(31)32/h4-5,9-10,16,18-19H,6-8,11-14H2,1-3H3,(H,26,30)(H,31,32)/t16-,18+,19-/m0/s1.

What are the key properties of 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid?

2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 500.62 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 26742364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).