[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C21H28N2O3 — CID 51564697

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H28N2O3/c1-5-9-15(2)22-20(24)14-26-21(25)19-12-16(3)23(17(19)4)13-18-10-7-6-8-11-18/h6-8,10-12,15H,5,9,13-14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyQZMBJTGTXYIBKP-HNNXBMFYSA-N
MW356.47 g/mol
LogP3.61
Rot. Bonds8

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 51564697) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID51564697
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCCC[C@H](C)NC(=O)COC(=O)c1cc(C)n(Cc2ccccc2)c1C
InChIInChI=1S/C21H28N2O3/c1-5-9-15(2)22-20(24)14-26-21(25)19-12-16(3)23(17(19)4)13-18-10-7-6-8-11-18/h6-8,10-12,15H,5,9,13-14H2,1-4H3,(H,22,24)/t15-/m0/s1
InChIKeyQZMBJTGTXYIBKP-HNNXBMFYSA-N
XLogP3.61
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672366
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672322
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732198
(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672303
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 2-phenoxybenzoate
CID 2498353
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 36692272
1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 47108355
2-[(1-benzyl-2,5-dimethylpyrrole-3-carbonyl)amino]propanediamide
CID 56807575
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46669929

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 51564697) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is CCC[C@H](C)NC(=O)COC(=O)c1cc(C)n(Cc2ccccc2)c1C.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is QZMBJTGTXYIBKP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-5-9-15(2)22-20(24)14-26-21(25)19-12-16(3)23(17(19)4)13-18-10-7-6-8-11-18/h6-8,10-12,15H,5,9,13-14H2,1-4H3,(H,22,24)/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 51564697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).