2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C32H43N5O11S — CID 162690466

About 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 162690466) has the molecular formula C32H43N5O11S and a molecular weight of 705.79 g/mol. Its IUPAC name is 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 162690466
• Molecular Formula: C32H43N5O11S
• Molecular Weight: 705.79 g/mol
• Exact Mass: 705.27
• IUPAC Name: 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CC(O)(CC(=O)O)C(=O)O)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C32H43N5O11S/c1-4-7-21-20-36(6-3)28-27(21)33-29(34-30(28)41)23-17-22(8-9-24(23)47-15-5-2)49(45,46)37-12-10-35(11-13-37)14-16-48-26(40)19-32(44,31(42)43)18-25(38)39/h8-9,17,20,44H,4-7,10-16,18-19H2,1-3H3,(H,38,39)(H,42,43)(H,33,34,41)
• InChIKey: ZUHSYEWUDUDHGA-UHFFFAOYSA-N
• XLogP: 1.68
• TPSA: 221.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.79
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 162690466) is 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CC(O)(CC(=O)O)C(=O)O)CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.

What is the InChIKey of 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is ZUHSYEWUDUDHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N5O11S/c1-4-7-21-20-36(6-3)28-27(21)33-29(34-30(28)41)23-17-22(8-9-24(23)47-15-5-2)49(45,46)37-12-10-35(11-13-37)14-16-48-26(40)19-32(44,31(42)43)18-25(38)39/h8-9,17,20,44H,4-7,10-16,18-19H2,1-3H3,(H,38,39)(H,42,43)(H,33,34,41).

What are the key properties of 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 705.79 g/mol, XLogP of 1.68, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 162690466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).