(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

C31H33F3N4O8S — CID 59867835

IUPAC(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(N)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C31H33F3N4O8S/c1-17-6-10-25(45-5)22(12-17)30(37-16-19(39)14-24(37)28(40)36(2)3)21-13-18(35)7-9-23(21)38(29(30)41)47(42,43)27-11-8-20(44-4)15-26(27)46-31(32,33)34/h6-13,15,19,24,39H,14,16,35H2,1-5H3/t19-,24+,30?/m1/s1
InChIKeySUXOYMODDGHHAZ-SKOIZEAASA-N
MW678.69 g/mol
LogP3.00
Rot. Bonds8

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

(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 59867835) has the molecular formula C31H33F3N4O8S and a molecular weight of 678.69 g/mol. Its IUPAC name is (2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-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-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID59867835
Molecular FormulaC31H33F3N4O8S
Molecular Weight678.69 g/mol
Exact Mass678.20
IUPAC Name(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C(=O)C(c3cc(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(N)ccc32)c(OC(F)(F)F)c1
InChIInChI=1S/C31H33F3N4O8S/c1-17-6-10-25(45-5)22(12-17)30(37-16-19(39)14-24(37)28(40)36(2)3)21-13-18(35)7-9-23(21)38(29(30)41)47(42,43)27-11-8-20(44-4)15-26(27)46-31(32,33)34/h6-13,15,19,24,39H,14,16,35H2,1-5H3/t19-,24+,30?/m1/s1
InChIKeySUXOYMODDGHHAZ-SKOIZEAASA-N
XLogP3.00
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.69
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-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-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide (CID 59867835) is (2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-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-amino-3-(2-methoxy-5-methylphenyl)-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-amino-3-(2-methoxy-5-methylphenyl)-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(C)ccc3OC)(N3C[C@H](O)C[C@H]3C(=O)N(C)C)c3cc(N)ccc32)c(OC(F)(F)F)c1.
What is the InChIKey of (2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is SUXOYMODDGHHAZ-SKOIZEAASA-N. The full InChI is InChI=1S/C31H33F3N4O8S/c1-17-6-10-25(45-5)22(12-17)30(37-16-19(39)14-24(37)28(40)36(2)3)21-13-18(35)7-9-23(21)38(29(30)41)47(42,43)27-11-8-20(44-4)15-26(27)46-31(32,33)34/h6-13,15,19,24,39H,14,16,35H2,1-5H3/t19-,24+,30?/m1/s1.
What are the key properties of (2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide?
(2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 678.69 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-amino-3-(2-methoxy-5-methylphenyl)-1-[4-methoxy-2-(trifluoromethoxy)phenyl]sulfonyl-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59867835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).