[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

C16H21N3O7S — CID 55307662

IUPAC[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NC(N)=O)cc1C
InChIInChI=1S/C16H21N3O7S/c1-9-3-4-12(5-10(9)2)27(24,25)19-7-11(20)6-13(19)15(22)26-8-14(21)18-16(17)23/h3-5,11,13,20H,6-8H2,1-2H3,(H3,17,18,21,23)
InChIKeyNHRGCXINDKFMAV-UHFFFAOYSA-N
MW399.43 g/mol
LogP-0.83
Rot. Bonds5

About [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate

[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 55307662) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID55307662
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NC(N)=O)cc1C
InChIInChI=1S/C16H21N3O7S/c1-9-3-4-12(5-10(9)2)27(24,25)19-7-11(20)6-13(19)15(22)26-8-14(21)18-16(17)23/h3-5,11,13,20H,6-8H2,1-2H3,(H3,17,18,21,23)
InChIKeyNHRGCXINDKFMAV-UHFFFAOYSA-N
XLogP-0.83
TPSA156.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [2-(carbamoylamino)-2-oxoethyl] 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-(methylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307663
(2-amino-2-oxoethyl) (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934568
[2-(cyclopropylamino)-2-oxoethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 11934570
[2-(butylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307677
[2-oxo-2-(pentan-3-ylamino)ethyl] (2S,4S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 8881730
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307733
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926020
[2-(3-chloroanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307652
[2-oxo-2-(3-phenylpropylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307949
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926739
[2-(2-methoxyanilino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55307937
[2-(2-ethylanilino)-2-oxoethyl] (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55926099

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate (CID 55307662) is [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC(O)CC2C(=O)OCC(=O)NC(N)=O)cc1C.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is NHRGCXINDKFMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-9-3-4-12(5-10(9)2)27(24,25)19-7-11(20)6-13(19)15(22)26-8-14(21)18-16(17)23/h3-5,11,13,20H,6-8H2,1-2H3,(H3,17,18,21,23).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 399.43 g/mol, XLogP of -0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 55307662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).