[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate

C21H26N4O5 — CID 8988167

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C21H26N4O5/c1-13-9-16(14(2)25(13)12-18-5-4-8-29-18)10-17(11-22)20(27)30-15(3)19(26)24-7-6-23-21(24)28/h9-10,15,18H,4-8,12H2,1-3H3,(H,23,28)/b17-10+/t15-,18+/m0/s1
InChIKeyHLURKNILVVHASM-CIWWIEGYSA-N
MW414.46 g/mol
LogP1.67
Rot. Bonds6

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate (PubChem CID 8988167) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
PubChem CID8988167
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C21H26N4O5/c1-13-9-16(14(2)25(13)12-18-5-4-8-29-18)10-17(11-22)20(27)30-15(3)19(26)24-7-6-23-21(24)28/h9-10,15,18H,4-8,12H2,1-3H3,(H,23,28)/b17-10+/t15-,18+/m0/s1
InChIKeyHLURKNILVVHASM-CIWWIEGYSA-N
XLogP1.67
TPSA113.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.67
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'}

Analyze [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 8988173
oxan-2-ylmethyl (Z)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enoate
CID 78769309
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 2416311
2-(4-fluorophenoxy)ethyl (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961284
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961416
(E)-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4-methylpiperidine-1-carbonyl)prop-2-enenitrile
CID 94313103
(E)-2-cyano-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-[1-(oxolan-2-yl)ethyl]prop-2-enamide
CID 75362510
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 7961340
(E)-2-cyano-N-cyclohexyl-3-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]prop-2-enamide
CID 78774529
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate
CID 11919621
(E)-2-cyano-3-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 8743569
oxolan-2-ylmethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 24518696

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate (CID 8988167) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)N2CCNC2=O)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
The InChIKey is HLURKNILVVHASM-CIWWIEGYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-13-9-16(14(2)25(13)12-18-5-4-8-29-18)10-17(11-22)20(27)30-15(3)19(26)24-7-6-23-21(24)28/h9-10,15,18H,4-8,12H2,1-3H3,(H,23,28)/b17-10+/t15-,18+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate has a molecular weight of 414.46 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 8988167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).