[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

C23H30N4O4 — CID 7629381

IUPAC[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(C(C)(C)C)no2)c(C)n1CC(C)C
InChIInChI=1S/C23H30N4O4/c1-14(2)12-27-15(3)8-17(16(27)4)9-18(11-24)22(29)30-13-20(28)25-21-10-19(26-31-21)23(5,6)7/h8-10,14H,12-13H2,1-7H3,(H,25,28)/b18-9+
InChIKeyLIBIVZOMUCEUOM-GIJQJNRQSA-N
MW426.52 g/mol
LogP4.14
Rot. Bonds7

About [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate

[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 7629381) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID7629381
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(C(C)(C)C)no2)c(C)n1CC(C)C
InChIInChI=1S/C23H30N4O4/c1-14(2)12-27-15(3)8-17(16(27)4)9-18(11-24)22(29)30-13-20(28)25-21-10-19(26-31-21)23(5,6)7/h8-10,14H,12-13H2,1-7H3,(H,25,28)/b18-9+
InChIKeyLIBIVZOMUCEUOM-GIJQJNRQSA-N
XLogP4.14
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 42903833
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915393
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915396
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16619837
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2493567
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7915377
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 5213269
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538814
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 2417113
[2-[2-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 16600733
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 3285468

Frequently Asked Questions

What is the IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 7629381) is [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OCC(=O)Nc2cc(C(C)(C)C)no2)c(C)n1CC(C)C.
What is the InChIKey of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is LIBIVZOMUCEUOM-GIJQJNRQSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-14(2)12-27-15(3)8-17(16(27)4)9-18(11-24)22(29)30-13-20(28)25-21-10-19(26-31-21)23(5,6)7/h8-10,14H,12-13H2,1-7H3,(H,25,28)/b18-9+.
What are the key properties of [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 426.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7629381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).