(E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide

C25H35ClN2O2 — CID 53470465

IUPAC(E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide
SMILESC/C(=C\[C@@H](C)C(=O)N(C/C(C)=C/[C@@H](C)C(=O)N1CCCC1)Cc1ccccc1)CCl
InChIInChI=1S/C25H35ClN2O2/c1-19(16-26)14-21(3)25(30)28(18-23-10-6-5-7-11-23)17-20(2)15-22(4)24(29)27-12-8-9-13-27/h5-7,10-11,14-15,21-22H,8-9,12-13,16-18H2,1-4H3/b19-14+,20-15+/t21-,22-/m1/s1
InChIKeyHGAFTKMUBLJXES-DMIIXPGBSA-N
MW431.02 g/mol
LogP5.04
Rot. Bonds9

About (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide

(E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide (PubChem CID 53470465) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide.

Molecular Properties

Compound Name(E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide
PubChem CID53470465
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name(E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide
SMILESC/C(=C\[C@@H](C)C(=O)N(C/C(C)=C/[C@@H](C)C(=O)N1CCCC1)Cc1ccccc1)CCl
InChIInChI=1S/C25H35ClN2O2/c1-19(16-26)14-21(3)25(30)28(18-23-10-6-5-7-11-23)17-20(2)15-22(4)24(29)27-12-8-9-13-27/h5-7,10-11,14-15,21-22H,8-9,12-13,16-18H2,1-4H3/b19-14+,20-15+/t21-,22-/m1/s1
InChIKeyHGAFTKMUBLJXES-DMIIXPGBSA-N
XLogP5.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide?
The IUPAC name of (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide (CID 53470465) is (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide.
What is the SMILES notation for (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide?
The canonical SMILES for (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide is C/C(=C\[C@@H](C)C(=O)N(C/C(C)=C/[C@@H](C)C(=O)N1CCCC1)Cc1ccccc1)CCl.
What is the InChIKey of (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide?
The InChIKey is HGAFTKMUBLJXES-DMIIXPGBSA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-19(16-26)14-21(3)25(30)28(18-23-10-6-5-7-11-23)17-20(2)15-22(4)24(29)27-12-8-9-13-27/h5-7,10-11,14-15,21-22H,8-9,12-13,16-18H2,1-4H3/b19-14+,20-15+/t21-,22-/m1/s1.
What are the key properties of (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide?
(E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide has a molecular weight of 431.02 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-N-benzyl-5-chloro-N-[(E,4R)-2,4-dimethyl-5-oxo-5-pyrrolidin-1-ylpent-2-enyl]-2,4-dimethylpent-3-enamide is sourced from PubChem (CID 53470465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).