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

C34H38ClN3O9S — CID 10484865

IUPAC[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](OC(=O)C(C)C)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C34H38ClN3O9S/c1-20(2)32(40)47-23-17-27(31(39)36(3)4)37(19-23)34(24-10-8-9-11-28(24)45-6)25-16-21(35)12-14-26(25)38(33(34)41)48(42,43)30-15-13-22(44-5)18-29(30)46-7/h8-16,18,20,23,27H,17,19H2,1-7H3/t23-,27+,34+/m1/s1
InChIKeyBBDJTPVXOSQBBO-OTZIMPAASA-N
MW700.21 g/mol
LogP4.08
Rot. Bonds10

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

[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate (PubChem CID 10484865) has the molecular formula C34H38ClN3O9S and a molecular weight of 700.21 g/mol. Its IUPAC name is [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
PubChem CID10484865
Molecular FormulaC34H38ClN3O9S
Molecular Weight700.21 g/mol
Exact Mass699.20
IUPAC Name[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate
SMILESCOc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](OC(=O)C(C)C)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
InChIInChI=1S/C34H38ClN3O9S/c1-20(2)32(40)47-23-17-27(31(39)36(3)4)37(19-23)34(24-10-8-9-11-28(24)45-6)25-16-21(35)12-14-26(25)38(33(34)41)48(42,43)30-15-13-22(44-5)18-29(30)46-7/h8-16,18,20,23,27H,17,19H2,1-7H3/t23-,27+,34+/m1/s1
InChIKeyBBDJTPVXOSQBBO-OTZIMPAASA-N
XLogP4.08
TPSA131.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.21
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate?
The IUPAC name of [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate (CID 10484865) is [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate?
The canonical SMILES for [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate is COc1ccc(S(=O)(=O)N2C(=O)[C@@](c3ccccc3OC)(N3C[C@H](OC(=O)C(C)C)C[C@H]3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1.
What is the InChIKey of [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate?
The InChIKey is BBDJTPVXOSQBBO-OTZIMPAASA-N. The full InChI is InChI=1S/C34H38ClN3O9S/c1-20(2)32(40)47-23-17-27(31(39)36(3)4)37(19-23)34(24-10-8-9-11-28(24)45-6)25-16-21(35)12-14-26(25)38(33(34)41)48(42,43)30-15-13-22(44-5)18-29(30)46-7/h8-16,18,20,23,27H,17,19H2,1-7H3/t23-,27+,34+/m1/s1.
What are the key properties of [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate?
[(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate has a molecular weight of 700.21 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-5-(dimethylcarbamoyl)pyrrolidin-3-yl] 2-methylpropanoate is sourced from PubChem (CID 10484865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).