[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C19H28N4O4S — CID 9474559

IUPAC[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(N2CCCC2)c(C)c1
InChIInChI=1S/C19H28N4O4S/c1-13-11-14(5-6-16(13)23-8-3-4-9-23)21-17(24)12-27-18(25)15(7-10-28-2)22-19(20)26/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,21,24)(H3,20,22,26)/t15-/m0/s1
InChIKeyFGLPAOZJTIMYHV-HNNXBMFYSA-N
MW408.52 g/mol
LogP1.87
Rot. Bonds9

About [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 9474559) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID9474559
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(N2CCCC2)c(C)c1
InChIInChI=1S/C19H28N4O4S/c1-13-11-14(5-6-16(13)23-8-3-4-9-23)21-17(24)12-27-18(25)15(7-10-28-2)22-19(20)26/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,21,24)(H3,20,22,26)/t15-/m0/s1
InChIKeyFGLPAOZJTIMYHV-HNNXBMFYSA-N
XLogP1.87
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579965
[2-[3-methyl-4-(2-oxopiperidin-1-yl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 7687436
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 9380086
(2S)-2-acetamido-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methylsulfanylbutanamide
CID 131926992
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-pyrazol-1-ylbenzoate
CID 9474013
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9380664
(2S)-1-[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 40792929
2-[4-(difluoromethoxy)phenyl]-N-(3-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 33236991
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55945310

Frequently Asked Questions

What is the IUPAC name of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 9474559) is [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(N2CCCC2)c(C)c1.
What is the InChIKey of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is FGLPAOZJTIMYHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-13-11-14(5-6-16(13)23-8-3-4-9-23)21-17(24)12-27-18(25)15(7-10-28-2)22-19(20)26/h5-6,11,15H,3-4,7-10,12H2,1-2H3,(H,21,24)(H3,20,22,26)/t15-/m0/s1.
What are the key properties of [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 408.52 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 9474559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).