[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

C21H25N3O4 — CID 8640470

IUPAC[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-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)N[C@H](C)c2ccco2)c1C
InChIInChI=1S/C21H25N3O4/c1-5-8-24-14(2)10-17(16(24)4)11-18(12-22)21(26)28-13-20(25)23-15(3)19-7-6-9-27-19/h6-7,9-11,15H,5,8,13H2,1-4H3,(H,23,25)/b18-11+/t15-/m1/s1
InChIKeyMKWKBSBIIHPUBQ-CLXYIWAZSA-N
MW383.45 g/mol
LogP3.44
Rot. Bonds8

About [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate

[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (PubChem CID 8640470) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
PubChem CID8640470
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-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)N[C@H](C)c2ccco2)c1C
InChIInChI=1S/C21H25N3O4/c1-5-8-24-14(2)10-17(16(24)4)11-18(12-22)21(26)28-13-20(25)23-15(3)19-7-6-9-27-19/h6-7,9-11,15H,5,8,13H2,1-4H3,(H,23,25)/b18-11+/t15-/m1/s1
InChIKeyMKWKBSBIIHPUBQ-CLXYIWAZSA-N
XLogP3.44
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
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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Related Compounds

[2-oxo-2-(propylamino)ethyl] (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2546641
[2-(4-acetamidoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4033084
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538825
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 4009598
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7628609
[2-(4-iodoanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 5244661
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819128
[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4830881
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 2650878
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018863
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 6183216
[2-(4-nitroanilino)-2-oxoethyl] 2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 3902469

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate (CID 8640470) is [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-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)N[C@H](C)c2ccco2)c1C.
What is the InChIKey of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
The InChIKey is MKWKBSBIIHPUBQ-CLXYIWAZSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-5-8-24-14(2)10-17(16(24)4)11-18(12-22)21(26)28-13-20(25)23-15(3)19-7-6-9-27-19/h6-7,9-11,15H,5,8,13H2,1-4H3,(H,23,25)/b18-11+/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate?
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate has a molecular weight of 383.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 8640470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).