(E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide

C27H27ClFNO4 — CID 167614338

IUPAC(E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide
SMILESO=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)/C=C/c1cc(F)cc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C27H27ClFNO4/c28-22-12-19(13-23(29)16-22)9-10-25(32)15-21(11-18-5-2-1-3-6-18)27(34)30-24(17-31)14-20-7-4-8-26(20)33/h1-3,5-6,9-10,12-13,16-17,20-21,24H,4,7-8,11,14-15H2,(H,30,34)/b10-9+/t20-,21+,24-/m0/s1
InChIKeyMZWWVZAQCHRXSY-MOAFTDFKSA-N
MW483.97 g/mol
LogP4.75
Rot. Bonds11

About (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide

(E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide (PubChem CID 167614338) has the molecular formula C27H27ClFNO4 and a molecular weight of 483.97 g/mol. Its IUPAC name is (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide.

Molecular Properties

Compound Name(E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide
PubChem CID167614338
Molecular FormulaC27H27ClFNO4
Molecular Weight483.97 g/mol
Exact Mass483.16
IUPAC Name(E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide
SMILESO=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)/C=C/c1cc(F)cc(Cl)c1)Cc1ccccc1
InChIInChI=1S/C27H27ClFNO4/c28-22-12-19(13-23(29)16-22)9-10-25(32)15-21(11-18-5-2-1-3-6-18)27(34)30-24(17-31)14-20-7-4-8-26(20)33/h1-3,5-6,9-10,12-13,16-17,20-21,24H,4,7-8,11,14-15H2,(H,30,34)/b10-9+/t20-,21+,24-/m0/s1
InChIKeyMZWWVZAQCHRXSY-MOAFTDFKSA-N
XLogP4.75
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide?
The IUPAC name of (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide (CID 167614338) is (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide.
What is the SMILES notation for (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide?
The canonical SMILES for (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide is O=C[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H](CC(=O)/C=C/c1cc(F)cc(Cl)c1)Cc1ccccc1.
What is the InChIKey of (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide?
The InChIKey is MZWWVZAQCHRXSY-MOAFTDFKSA-N. The full InChI is InChI=1S/C27H27ClFNO4/c28-22-12-19(13-23(29)16-22)9-10-25(32)15-21(11-18-5-2-1-3-6-18)27(34)30-24(17-31)14-20-7-4-8-26(20)33/h1-3,5-6,9-10,12-13,16-17,20-21,24H,4,7-8,11,14-15H2,(H,30,34)/b10-9+/t20-,21+,24-/m0/s1.
What are the key properties of (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide?
(E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide has a molecular weight of 483.97 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-2-benzyl-6-(3-chloro-5-fluorophenyl)-4-oxo-N-[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]hex-5-enamide is sourced from PubChem (CID 167614338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).