[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H25N3O4S — CID 7891891

IUPAC[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1
InChIInChI=1S/C20H25N3O4S/c1-13(2)20(3,12-21)22-17(24)11-27-19(26)14-8-18(25)23(10-14)15-6-5-7-16(9-15)28-4/h5-7,9,13-14H,8,10-11H2,1-4H3,(H,22,24)/t14-,20+/m1/s1
InChIKeyCAMWGZKTGMEDHN-VLIAUNLRSA-N
MW403.50 g/mol
LogP2.36
Rot. Bonds7

About [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7891891) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7891891
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCSc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1
InChIInChI=1S/C20H25N3O4S/c1-13(2)20(3,12-21)22-17(24)11-27-19(26)14-8-18(25)23(10-14)15-6-5-7-16(9-15)28-4/h5-7,9,13-14H,8,10-11H2,1-4H3,(H,22,24)/t14-,20+/m1/s1
InChIKeyCAMWGZKTGMEDHN-VLIAUNLRSA-N
XLogP2.36
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524636
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892312
[2-(2,6-dimethylanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892189
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892247
[(1R)-1-cyanoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892028
[2-(2-fluoroanilino)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892308
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892211
phenacyl (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892342
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892048
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8603342
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892223
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7892220

Frequently Asked Questions

What is the IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 7891891) is [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is CSc1cccc(N2C[C@H](C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)CC2=O)c1.
What is the InChIKey of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CAMWGZKTGMEDHN-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-13(2)20(3,12-21)22-17(24)11-27-19(26)14-8-18(25)23(10-14)15-6-5-7-16(9-15)28-4/h5-7,9,13-14H,8,10-11H2,1-4H3,(H,22,24)/t14-,20+/m1/s1.
What are the key properties of [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7891891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).