[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C21H26N4O8S — CID 24686461

IUPAC[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C21H26N4O8S/c1-12-5-6-15(7-13(12)2)34(29,30)25-10-14(26)8-16(25)20(28)33-11-17(27)22-21-23-18(31-3)9-19(24-21)32-4/h5-7,9,14,16,26H,8,10-11H2,1-4H3,(H,22,23,24,27)/t14?,16-/m0/s1
InChIKeyVVEOFSBCSNNKTA-WMCAAGNKSA-N
MW494.53 g/mol
LogP0.42
Rot. Bonds8

About [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 24686461) has the molecular formula C21H26N4O8S and a molecular weight of 494.53 g/mol. Its IUPAC name is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID24686461
Molecular FormulaC21H26N4O8S
Molecular Weight494.53 g/mol
Exact Mass494.15
IUPAC Name[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCOc1cc(OC)nc(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc(C)c(C)c2)n1
InChIInChI=1S/C21H26N4O8S/c1-12-5-6-15(7-13(12)2)34(29,30)25-10-14(26)8-16(25)20(28)33-11-17(27)22-21-23-18(31-3)9-19(24-21)32-4/h5-7,9,14,16,26H,8,10-11H2,1-4H3,(H,22,23,24,27)/t14?,16-/m0/s1
InChIKeyVVEOFSBCSNNKTA-WMCAAGNKSA-N
XLogP0.42
TPSA157.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307662
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926815
[2-(3-chloroanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307652
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926819
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55925558

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 24686461) is [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is COc1cc(OC)nc(NC(=O)COC(=O)[C@@H]2CC(O)CN2S(=O)(=O)c2ccc(C)c(C)c2)n1.
What is the InChIKey of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VVEOFSBCSNNKTA-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H26N4O8S/c1-12-5-6-15(7-13(12)2)34(29,30)25-10-14(26)8-16(25)20(28)33-11-17(27)22-21-23-18(31-3)9-19(24-21)32-4/h5-7,9,14,16,26H,8,10-11H2,1-4H3,(H,22,23,24,27)/t14?,16-/m0/s1.
What are the key properties of [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 0.42, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 24686461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).