[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

C30H33N3O3 — CID 4830881

IUPAC[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c(C)n1CCC(C)C
InChIInChI=1S/C30H33N3O3/c1-21(2)15-16-33-22(3)17-26(23(33)4)18-27(19-31)30(35)36-20-28(34)32-29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,17-18,21,29H,15-16,20H2,1-4H3,(H,32,34)
InChIKeySXKAQEFUEBJZNZ-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.51
Rot. Bonds10

About [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (PubChem CID 4830881) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
PubChem CID4830881
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
SMILESCc1cc(C=C(C#N)C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c(C)n1CCC(C)C
InChIInChI=1S/C30H33N3O3/c1-21(2)15-16-33-22(3)17-26(23(33)4)18-27(19-31)30(35)36-20-28(34)32-29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,17-18,21,29H,15-16,20H2,1-4H3,(H,32,34)
InChIKeySXKAQEFUEBJZNZ-UHFFFAOYSA-N
XLogP5.51
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 24590153
[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-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7557572
[2-(2-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898263
[2-(cyclopropylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2652712
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898258
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7822190
[2-(4-ethylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 7898261
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 16579445
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 2493567
[2-(4-methylsulfonylanilino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 42004496
diethyl 5-[[2-[2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoyl]oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 3603672

Frequently Asked Questions

What is the IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The IUPAC name of [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate (CID 4830881) is [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is Cc1cc(C=C(C#N)C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)c(C)n1CCC(C)C.
What is the InChIKey of [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
The InChIKey is SXKAQEFUEBJZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-21(2)15-16-33-22(3)17-26(23(33)4)18-27(19-31)30(35)36-20-28(34)32-29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-14,17-18,21,29H,15-16,20H2,1-4H3,(H,32,34).
What are the key properties of [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate?
[2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate has a molecular weight of 483.61 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzhydrylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 4830881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).