(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

C56H54N2O3 — CID 161419264

IUPAC(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESC=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O.CC(C)(C)C(=O)C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O
InChIInChI=1S/C30H31NO2.C26H23NO/c1-30(2,3)28(32)27-21-26(31(29(27)33)19-18-22-10-6-4-7-11-22)20-23-14-16-25(17-15-23)24-12-8-5-9-13-24;1-20-18-25(27(26(20)28)17-16-21-8-4-2-5-9-21)19-22-12-14-24(15-13-22)23-10-6-3-7-11-23/h4-19,26-27H,20-21H2,1-3H3;2-17,25H,1,18-19H2/b19-18+;17-16+/t26-,27?;25-/m10/s1
InChIKeyVWMVICUPSYPFDR-XRBKIETCSA-N
MW803.06 g/mol
LogP12.12
Rot. Bonds11

About (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one

(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (PubChem CID 161419264) has the molecular formula C56H54N2O3 and a molecular weight of 803.06 g/mol. Its IUPAC name is (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
PubChem CID161419264
Molecular FormulaC56H54N2O3
Molecular Weight803.06 g/mol
Exact Mass802.41
IUPAC Name(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one
SMILESC=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O.CC(C)(C)C(=O)C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O
InChIInChI=1S/C30H31NO2.C26H23NO/c1-30(2,3)28(32)27-21-26(31(29(27)33)19-18-22-10-6-4-7-11-22)20-23-14-16-25(17-15-23)24-12-8-5-9-13-24;1-20-18-25(27(26(20)28)17-16-21-8-4-2-5-9-21)19-22-12-14-24(15-13-22)23-10-6-3-7-11-23/h4-19,26-27H,20-21H2,1-3H3;2-17,25H,1,18-19H2/b19-18+;17-16+/t26-,27?;25-/m10/s1
InChIKeyVWMVICUPSYPFDR-XRBKIETCSA-N
XLogP12.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.06
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one (CID 161419264) is (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is C=C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O.CC(C)(C)C(=O)C1C[C@@H](Cc2ccc(-c3ccccc3)cc2)N(/C=C/c2ccccc2)C1=O.
What is the InChIKey of (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
The InChIKey is VWMVICUPSYPFDR-XRBKIETCSA-N. The full InChI is InChI=1S/C30H31NO2.C26H23NO/c1-30(2,3)28(32)27-21-26(31(29(27)33)19-18-22-10-6-4-7-11-22)20-23-14-16-25(17-15-23)24-12-8-5-9-13-24;1-20-18-25(27(26(20)28)17-16-21-8-4-2-5-9-21)19-22-12-14-24(15-13-22)23-10-6-3-7-11-23/h4-19,26-27H,20-21H2,1-3H3;2-17,25H,1,18-19H2/b19-18+;17-16+/t26-,27?;25-/m10/s1.
What are the key properties of (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one?
(5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one has a molecular weight of 803.06 g/mol, XLogP of 12.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,2-dimethylpropanoyl)-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one;(5R)-3-methylidene-1-[(E)-2-phenylethenyl]-5-[(4-phenylphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 161419264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).