[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C21H28N4O4 — CID 6051703

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC(C)C)c1C
InChIInChI=1S/C21H28N4O4/c1-6-8-23-21(28)24-19(26)13-29-20(27)18(12-22)11-17-10-15(4)25(16(17)5)9-7-14(2)3/h6,10-11,14H,1,7-9,13H2,2-5H3,(H2,23,24,26,28)/b18-11+
InChIKeyNXTJTUVFSVXTIB-WOJGMQOQSA-N
MW400.48 g/mol
LogP2.61
Rot. Bonds9

About [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 6051703) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID6051703
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC(C)C)c1C
InChIInChI=1S/C21H28N4O4/c1-6-8-23-21(28)24-19(26)13-29-20(27)18(12-22)11-17-10-15(4)25(16(17)5)9-7-14(2)3/h6,10-11,14H,1,7-9,13H2,2-5H3,(H2,23,24,26,28)/b18-11+
InChIKeyNXTJTUVFSVXTIB-WOJGMQOQSA-N
XLogP2.61
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 6051703) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CCC(C)C)c1C.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is NXTJTUVFSVXTIB-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-6-8-23-21(28)24-19(26)13-29-20(27)18(12-22)11-17-10-15(4)25(16(17)5)9-7-14(2)3/h6,10-11,14H,1,7-9,13H2,2-5H3,(H2,23,24,26,28)/b18-11+.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 400.48 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 6051703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).