(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C29H32ClN5O9S — CID 54585429

About (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 54585429) has the molecular formula C29H32ClN5O9S and a molecular weight of 662.12 g/mol. Its IUPAC name is (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 54585429
• Molecular Formula: C29H32ClN5O9S
• Molecular Weight: 662.12 g/mol
• Exact Mass: 661.16
• IUPAC Name: (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnc(OC)nc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
• InChI: InChI=1S/C29H32ClN5O9S/c1-33(2)26(37)22-12-17(36)15-34(22)29(20-14-31-28(44-6)32-25(20)43-5)19-11-16(30)7-9-21(19)35(27(29)38)45(39,40)24-10-8-18(41-3)13-23(24)42-4/h7-11,13-14,17,22,36H,12,15H2,1-6H3/t17-,22+,29-/m1/s1
• InChIKey: LGZSJWGVSJWHSN-HHCKTEBMSA-N
• XLogP: 1.67
• TPSA: 160.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.12
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 54585429) is (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3cnc(OC)nc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.

What is the InChIKey of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is LGZSJWGVSJWHSN-HHCKTEBMSA-N. The full InChI is InChI=1S/C29H32ClN5O9S/c1-33(2)26(37)22-12-17(36)15-34(22)29(20-14-31-28(44-6)32-25(20)43-5)19-11-16(30)7-9-21(19)35(27(29)38)45(39,40)24-10-8-18(41-3)13-23(24)42-4/h7-11,13-14,17,22,36H,12,15H2,1-6H3/t17-,22+,29-/m1/s1.

What are the key properties of (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 662.12 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2,4-dimethoxypyrimidin-5-yl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54585429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).