[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

C21H28N2O3 — CID 7175456

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c2C)cc1
InChIInChI=1S/C21H28N2O3/c1-13(2)16(5)22-20(24)12-26-21(25)19-11-15(4)23(17(19)6)18-9-7-14(3)8-10-18/h7-11,13,16H,12H2,1-6H3,(H,22,24)/t16-/m0/s1
InChIKeyYMRKPLRHBDNCBV-INIZCTEOSA-N
MW356.47 g/mol
LogP3.72
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (PubChem CID 7175456) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
PubChem CID7175456
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
SMILESCc1ccc(-n2c(C)cc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c2C)cc1
InChIInChI=1S/C21H28N2O3/c1-13(2)16(5)22-20(24)12-26-21(25)19-11-15(4)23(17(19)6)18-9-7-14(3)8-10-18/h7-11,13,16H,12H2,1-6H3,(H,22,24)/t16-/m0/s1
InChIKeyYMRKPLRHBDNCBV-INIZCTEOSA-N
XLogP3.72
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(ethylamino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601093
[2-oxo-2-(propylamino)ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 2601105
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 2662988
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylate
CID 46640656
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 18292589
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175473
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 24590066
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2645554
[2-(1-adamantyl)-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175431
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 42968395
[2-oxo-2-(3-phenylpropylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2091356
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2645737

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate (CID 7175456) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is Cc1ccc(-n2c(C)cc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c2C)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
The InChIKey is YMRKPLRHBDNCBV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13(2)16(5)22-20(24)12-26-21(25)19-11-15(4)23(17(19)6)18-9-7-14(3)8-10-18/h7-11,13,16H,12H2,1-6H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate is sourced from PubChem (CID 7175456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).