2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid

C32H34ClN3O10S — CID 69412386

About 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid

2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid (PubChem CID 69412386) has the molecular formula C32H34ClN3O10S and a molecular weight of 688.16 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 69412386
• Molecular Formula: C32H34ClN3O10S
• Molecular Weight: 688.16 g/mol
• Exact Mass: 687.17
• IUPAC Name: 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](OCC(=O)O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C32H34ClN3O10S/c1-34(2)30(39)25-15-21(46-18-29(37)38)17-35(25)32(22-8-6-7-9-26(22)44-4)23-14-19(33)10-12-24(23)36(31(32)40)47(41,42)28-13-11-20(43-3)16-27(28)45-5/h6-14,16,21,25H,15,17-18H2,1-5H3,(H,37,38)/t21-,25+,32?/m1/s1
• InChIKey: ZMTPQDAOWQAMKA-NYUADOPNSA-N
• XLogP: 2.98
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.16
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid (CID 69412386) is 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid is COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3C[C@H](OCC(=O)O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.

What is the InChIKey of 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is ZMTPQDAOWQAMKA-NYUADOPNSA-N. The full InChI is InChI=1S/C32H34ClN3O10S/c1-34(2)30(39)25-15-21(46-18-29(37)38)17-35(25)32(22-8-6-7-9-26(22)44-4)23-14-19(33)10-12-24(23)36(31(32)40)47(41,42)28-13-11-20(43-3)16-27(28)45-5/h6-14,16,21,25H,15,17-18H2,1-5H3,(H,37,38)/t21-,25+,32?/m1/s1.

What are the key properties of 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid?

2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 688.16 g/mol, XLogP of 2.98, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-1-[5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 69412386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).