[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C24H23N3O4 — CID 7768040

IUPAC[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)n1Cc1ccco1
InChIInChI=1S/C24H23N3O4/c1-16-13-19(17(2)27(16)15-21-8-6-12-30-21)10-11-23(28)31-18(3)24(29)26-22-9-5-4-7-20(22)14-25/h4-13,18H,15H2,1-3H3,(H,26,29)/b11-10+/t18-/m0/s1
InChIKeyVPRIOISOCTVQJY-ZGKFYVQTSA-N
MW417.47 g/mol
LogP4.20
Rot. Bonds7

About [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 7768040) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID7768040
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)n1Cc1ccco1
InChIInChI=1S/C24H23N3O4/c1-16-13-19(17(2)27(16)15-21-8-6-12-30-21)10-11-23(28)31-18(3)24(29)26-22-9-5-4-7-20(22)14-25/h4-13,18H,15H2,1-3H3,(H,26,29)/b11-10+/t18-/m0/s1
InChIKeyVPRIOISOCTVQJY-ZGKFYVQTSA-N
XLogP4.20
TPSA97.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 8953651
[(1S)-1-cyanoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768025
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538775
[2-(2-cyanoanilino)-2-oxoethyl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8731588
4-O-[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-O-ethyl (E)-but-2-enedioate
CID 7851695
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732224
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673374
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768073
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7768096
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732261
[(2S)-1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384583

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 7768040) is [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccccc2C#N)c(C)n1Cc1ccco1.
What is the InChIKey of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is VPRIOISOCTVQJY-ZGKFYVQTSA-N. The full InChI is InChI=1S/C24H23N3O4/c1-16-13-19(17(2)27(16)15-21-8-6-12-30-21)10-11-23(28)31-18(3)24(29)26-22-9-5-4-7-20(22)14-25/h4-13,18H,15H2,1-3H3,(H,26,29)/b11-10+/t18-/m0/s1.
What are the key properties of [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 417.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 7768040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).