(2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C34H36ClF3N4O8S — CID 59867799

About (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

(2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867799) has the molecular formula C34H36ClF3N4O8S and a molecular weight of 753.20 g/mol. Its IUPAC name is (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 59867799
• Molecular Formula: C34H36ClF3N4O8S
• Molecular Weight: 753.20 g/mol
• Exact Mass: 752.19
• IUPAC Name: (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CNC4CC4)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1
• InChI: InChI=1S/C34H36ClF3N4O8S/c1-40(2)31(44)27-15-22(43)18-41(27)33(25-13-19(5-11-28(25)49-4)17-39-21-7-8-21)24-14-20(35)6-10-26(24)42(32(33)45)51(46,47)30-12-9-23(48-3)16-29(30)50-34(36,37)38/h5-6,9-14,16,21-22,27,39,43H,7-8,15,17-18H2,1-4H3/t22-,27+,33?/m1/s1
• InChIKey: SGMYARXMERXQMI-FBUFTASCSA-N
• XLogP: 4.01
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.20
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867799) is (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is COc1ccc(S(=O)(=O)N2C(=O)C(c3cc(CNC4CC4)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC(F)(F)F)c1.

What is the InChIKey of (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

The InChIKey is SGMYARXMERXQMI-FBUFTASCSA-N. The full InChI is InChI=1S/C34H36ClF3N4O8S/c1-40(2)31(44)27-15-22(43)18-41(27)33(25-13-19(5-11-28(25)49-4)17-39-21-7-8-21)24-14-20(35)6-10-26(24)42(32(33)45)51(46,47)30-12-9-23(48-3)16-29(30)50-34(36,37)38/h5-6,9-14,16,21-22,27,39,43H,7-8,15,17-18H2,1-4H3/t22-,27+,33?/m1/s1.

What are the key properties of (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?

(2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 753.20 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-chloro-3-[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).