(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide

C20H24N2O3 — CID 59100733

IUPAC(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide
SMILESCC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H24N2O3/c1-14-3-6-16(7-4-14)8-10-19(24)22-18(9-5-15(2)23)13-17-11-12-21-20(17)25/h3-10,17-18H,11-13H2,1-2H3,(H,21,25)(H,22,24)/b9-5+,10-8+/t17-,18+/m0/s1
InChIKeyUENXUDDOXWDVRM-CBUFSGTMSA-N
MW340.42 g/mol
LogP2.16
Rot. Bonds7

About (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide

(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide (PubChem CID 59100733) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide
PubChem CID59100733
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide
SMILESCC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H24N2O3/c1-14-3-6-16(7-4-14)8-10-19(24)22-18(9-5-15(2)23)13-17-11-12-21-20(17)25/h3-10,17-18H,11-13H2,1-2H3,(H,21,25)(H,22,24)/b9-5+,10-8+/t17-,18+/m0/s1
InChIKeyUENXUDDOXWDVRM-CBUFSGTMSA-N
XLogP2.16
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]urea
CID 59100738
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
(2S)-3,3-dimethyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-(3-phenylprop-2-enoylamino)butanamide
CID 162515913
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoic acid
CID 91506525
(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 171049079
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate;methane
CID 157472085
(Z)-3-(4-methylphenyl)-N-propan-2-ylprop-2-enamide
CID 92898615
ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515914
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide (CID 59100733) is (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide is CC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(C)cc1.
What is the InChIKey of (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide?
The InChIKey is UENXUDDOXWDVRM-CBUFSGTMSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14-3-6-16(7-4-14)8-10-19(24)22-18(9-5-15(2)23)13-17-11-12-21-20(17)25/h3-10,17-18H,11-13H2,1-2H3,(H,21,25)(H,22,24)/b9-5+,10-8+/t17-,18+/m0/s1.
What are the key properties of (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide?
(E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide has a molecular weight of 340.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methylphenyl)-N-[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]prop-2-enamide is sourced from PubChem (CID 59100733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).