[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C20H28N4O4 — CID 2507966

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C20H28N4O4/c1-7-8-24-13(2)9-15(14(24)3)10-16(11-21)18(26)28-12-17(25)22-19(27)23-20(4,5)6/h9-10H,7-8,12H2,1-6H3,(H2,22,23,25,27)/b16-10+
InChIKeyQJPRDFRTFHYVAC-MHWRWJLKSA-N
MW388.47 g/mol
LogP2.59
Rot. Bonds6

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 2507966) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID2507966
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
SMILESCCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C
InChIInChI=1S/C20H28N4O4/c1-7-8-24-13(2)9-15(14(24)3)10-16(11-21)18(26)28-12-17(25)22-19(27)23-20(4,5)6/h9-10H,7-8,12H2,1-6H3,(H2,22,23,25,27)/b16-10+
InChIKeyQJPRDFRTFHYVAC-MHWRWJLKSA-N
XLogP2.59
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 2507966) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is CCCn1c(C)cc(/C=C(\C#N)C(=O)OCC(=O)NC(=O)NC(C)(C)C)c1C.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is QJPRDFRTFHYVAC-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-7-8-24-13(2)9-15(14(24)3)10-16(11-21)18(26)28-12-17(25)22-19(27)23-20(4,5)6/h9-10H,7-8,12H2,1-6H3,(H2,22,23,25,27)/b16-10+.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 388.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 2507966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).