(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

C24H25N3O3 — CID 57340462

IUPAC(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1
InChIKeyOIFVKLVTBRLDLO-UOHRNHBQSA-N
MW403.48 g/mol
LogP2.95
Rot. Bonds7

About (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 57340462) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID57340462
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1
InChIKeyOIFVKLVTBRLDLO-UOHRNHBQSA-N
XLogP2.95
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[1-(2-benzylpyrrolidin-1-yl)-1-oxopropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 51337925
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
N-[(2S)-1-(2-cyanopyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-3-methoxybenzamide
CID 66777341
(2S)-2-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 45112021
N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 57340460
N-[(2S)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-naphthalen-1-yl-1-oxopropan-2-yl]acetamide
CID 74765807
(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile
CID 69236639
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide (CID 57340462) is (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(Cc2ccccc2)C(=O)N2CCC[C@H]2C#N)cc1.
What is the InChIKey of (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is OIFVKLVTBRLDLO-UOHRNHBQSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-30-21-12-9-18(10-13-21)11-14-23(28)26-22(16-19-6-3-2-4-7-19)24(29)27-15-5-8-20(27)17-25/h2-4,6-7,9-14,20,22H,5,8,15-16H2,1H3,(H,26,28)/b14-11+/t20-,22?/m0/s1.
What are the key properties of (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 57340462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).