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

C20H26N4O4 — CID 2418641

IUPAC[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
InChIInChI=1S/C20H26N4O4/c1-6-7-22-20(27)23-18(25)12-28-19(26)17(10-21)9-16-8-14(4)24(15(16)5)11-13(2)3/h6,8-9,13H,1,7,11-12H2,2-5H3,(H2,22,23,25,27)/b17-9+
InChIKeyXTIBIYNETUCIAQ-RQZCQDPDSA-N
MW386.45 g/mol
LogP2.22
Rot. Bonds8

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

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 2418641) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)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-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
PubChem CID2418641
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
SMILESC=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C
InChIInChI=1S/C20H26N4O4/c1-6-7-22-20(27)23-18(25)12-28-19(26)17(10-21)9-16-8-14(4)24(15(16)5)11-13(2)3/h6,8-9,13H,1,7,11-12H2,2-5H3,(H2,22,23,25,27)/b17-9+
InChIKeyXTIBIYNETUCIAQ-RQZCQDPDSA-N
XLogP2.22
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.22
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)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-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate (CID 2418641) is [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is C=CCNC(=O)NC(=O)COC(=O)/C(C#N)=C/c1cc(C)n(CC(C)C)c1C.
What is the InChIKey of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is XTIBIYNETUCIAQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-6-7-22-20(27)23-18(25)12-28-19(26)17(10-21)9-16-8-14(4)24(15(16)5)11-13(2)3/h6,8-9,13H,1,7,11-12H2,2-5H3,(H2,22,23,25,27)/b17-9+.
What are the key properties of [2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate?
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 386.45 g/mol, XLogP of 2.22, 8 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-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 2418641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).