[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C23H22Cl2N4O4 — CID 46658155

IUPAC[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC(=O)NC2CC2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-12-9-15(13(2)29(12)19-6-4-5-18(24)20(19)25)10-16(11-26)22(31)33-14(3)21(30)28-23(32)27-17-7-8-17/h4-6,9-10,14,17H,7-8H2,1-3H3,(H2,27,28,30,32)/b16-10+
InChIKeyFFZYOMKUEJMGGV-MHWRWJLKSA-N
MW489.36 g/mol
LogP4.23
Rot. Bonds6

About [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 46658155) has the molecular formula C23H22Cl2N4O4 and a molecular weight of 489.36 g/mol. Its IUPAC name is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID46658155
Molecular FormulaC23H22Cl2N4O4
Molecular Weight489.36 g/mol
Exact Mass488.10
IUPAC Name[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC(=O)NC2CC2)c(C)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H22Cl2N4O4/c1-12-9-15(13(2)29(12)19-6-4-5-18(24)20(19)25)10-16(11-26)22(31)33-14(3)21(30)28-23(32)27-17-7-8-17/h4-6,9-10,14,17H,7-8H2,1-3H3,(H2,27,28,30,32)/b16-10+
InChIKeyFFZYOMKUEJMGGV-MHWRWJLKSA-N
XLogP4.23
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.36
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225168
[(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-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 8558225
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712722
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712735
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 4833048
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18777551
(E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 6042169
(Z)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(2-fluorophenyl)prop-2-enamide
CID 22778769
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 30823925
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 46658155) is [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is Cc1cc(/C=C(\C#N)C(=O)OC(C)C(=O)NC(=O)NC2CC2)c(C)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is FFZYOMKUEJMGGV-MHWRWJLKSA-N. The full InChI is InChI=1S/C23H22Cl2N4O4/c1-12-9-15(13(2)29(12)19-6-4-5-18(24)20(19)25)10-16(11-26)22(31)33-14(3)21(30)28-23(32)27-17-7-8-17/h4-6,9-10,14,17H,7-8H2,1-3H3,(H2,27,28,30,32)/b16-10+.
What are the key properties of [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 489.36 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 46658155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).