[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

C23H24N4O4 — CID 7712738

IUPAC[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1C1CC1
InChIInChI=1S/C23H24N4O4/c1-13-10-17(14(2)27(13)20-8-9-20)11-18(12-24)23(30)31-15(3)22(29)26-19-6-4-16(5-7-19)21(25)28/h4-7,10-11,15,20H,8-9H2,1-3H3,(H2,25,28)(H,26,29)/b18-11+/t15-/m0/s1
InChIKeyLIUSIHCCRSIPKX-LZNAANCOSA-N
MW420.47 g/mol
LogP3.02
Rot. Bonds7

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (PubChem CID 7712738) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
PubChem CID7712738
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1C1CC1
InChIInChI=1S/C23H24N4O4/c1-13-10-17(14(2)27(13)20-8-9-20)11-18(12-24)23(30)31-15(3)22(29)26-19-6-4-16(5-7-19)21(25)28/h4-7,10-11,15,20H,8-9H2,1-3H3,(H2,25,28)(H,26,29)/b18-11+/t15-/m0/s1
InChIKeyLIUSIHCCRSIPKX-LZNAANCOSA-N
XLogP3.02
TPSA127.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.02
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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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712741
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712707
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8578230
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8578202
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712722
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712766
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7819139
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699046
[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712678
(Z)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 2512427

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate (CID 7712738) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)O[C@@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c(C)n1C1CC1.
What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
The InChIKey is LIUSIHCCRSIPKX-LZNAANCOSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-13-10-17(14(2)27(13)20-8-9-20)11-18(12-24)23(30)31-15(3)22(29)26-19-6-4-16(5-7-19)21(25)28/h4-7,10-11,15,20H,8-9H2,1-3H3,(H2,25,28)(H,26,29)/b18-11+/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate?
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate has a molecular weight of 420.47 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate is sourced from PubChem (CID 7712738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).