[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

C21H26N4O4 — CID 2493567

IUPAC[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
SMILESCc1cc(NC(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)no1
InChIInChI=1S/C21H26N4O4/c1-13(2)6-7-25-14(3)8-17(16(25)5)10-18(11-22)21(27)28-12-20(26)23-19-9-15(4)29-24-19/h8-10,13H,6-7,12H2,1-5H3,(H,23,24,26)/b18-10+
InChIKeyDVRSFKOFSUHTMC-VCHYOVAHSA-N
MW398.46 g/mol
LogP3.54
Rot. Bonds8

About [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

[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 (PubChem CID 2493567) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID2493567
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[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
SMILESCc1cc(NC(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)no1
InChIInChI=1S/C21H26N4O4/c1-13(2)6-7-25-14(3)8-17(16(25)5)10-18(11-22)21(27)28-12-20(26)23-19-9-15(4)29-24-19/h8-10,13H,6-7,12H2,1-5H3,(H,23,24,26)/b18-10+
InChIKeyDVRSFKOFSUHTMC-VCHYOVAHSA-N
XLogP3.54
TPSA110.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.54
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-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16579445
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7557572
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
[2-(4-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898261
diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 3603672
[2-(2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898263
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7822190
[2-(4-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42004496
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4964190
[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4830881
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cc(NC(=O)COC(=O)/C(C#N)=C/c2cc(C)n(CCC(C)C)c2C)no1.
What is the InChIKey of [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?
The InChIKey is DVRSFKOFSUHTMC-VCHYOVAHSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13(2)6-7-25-14(3)8-17(16(25)5)10-18(11-22)21(27)28-12-20(26)23-19-9-15(4)29-24-19/h8-10,13H,6-7,12H2,1-5H3,(H,23,24,26)/b18-10+.
What are the key properties of [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?
[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 has a molecular weight of 398.46 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 2493567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).