(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide

C25H33NO3 — CID 45137094

IUPAC(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCCNC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1
InChIInChI=1S/C25H33NO3/c1-2-26-25(29)13-9-4-3-8-12-21-15-19-24(28)23(21)18-17-22(27)16-14-20-10-6-5-7-11-20/h3,5-8,10-11,15,17-19,21-23,27H,2,4,9,12-14,16H2,1H3,(H,26,29)/b8-3-,18-17+/t21-,22+,23+/m0/s1
InChIKeyVFFAQPWMJATGMU-GVGUXBOPSA-N
MW395.54 g/mol
LogP4.16
Rot. Bonds12

About (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide

(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (PubChem CID 45137094) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.

Molecular Properties

Compound Name(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
PubChem CID45137094
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide
SMILESCCNC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1
InChIInChI=1S/C25H33NO3/c1-2-26-25(29)13-9-4-3-8-12-21-15-19-24(28)23(21)18-17-22(27)16-14-20-10-6-5-7-11-20/h3,5-8,10-11,15,17-19,21-23,27H,2,4,9,12-14,16H2,1H3,(H,26,29)/b8-3-,18-17+/t21-,22+,23+/m0/s1
InChIKeyVFFAQPWMJATGMU-GVGUXBOPSA-N
XLogP4.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-[(Z)-8-hydroxy-7-oxooct-2-enyl]-5-[(E,3S)-3-hydroxy-4-phenylbut-1-enyl]cyclopent-2-en-1-one
CID 70516547
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
(Z)-7-[(1R,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020977
(Z)-7-[(1S,2S)-2-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoic acid
CID 35020986
(E,7S)-7-hydroxy-9-[(1R,2R)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]non-8-enoic acid
CID 138980904
N-cyclopropyl-7-[(1R,2S)-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enamide
CID 162300923
N-ethyl-7-[5-(3-hydroxy-5-phenylpentylidene)-4-oxocyclopent-2-en-1-yl]hept-5-enamide
CID 123951180
7-[(1S,5R)-5-[(3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 56617009
(2E,5Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hepta-2,5-dienoic acid
CID 70479717
(Z)-7-[(6R,7R)-3-butyl-7-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2,4-dioxa-3-borabicyclo[3.2.1]octan-6-yl]-N-ethylhept-5-enamide
CID 58231631
(E,4R)-4-hydroxy-6-[(1S,5S)-2-oxo-5-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopent-3-en-1-yl]hex-5-enoic acid
CID 131840718
1,3-dihydroxypropan-2-yl (Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoate
CID 156963889

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The IUPAC name of (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide (CID 45137094) is (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide.
What is the SMILES notation for (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The canonical SMILES for (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is CCNC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@H](O)CCc1ccccc1.
What is the InChIKey of (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
The InChIKey is VFFAQPWMJATGMU-GVGUXBOPSA-N. The full InChI is InChI=1S/C25H33NO3/c1-2-26-25(29)13-9-4-3-8-12-21-15-19-24(28)23(21)18-17-22(27)16-14-20-10-6-5-7-11-20/h3,5-8,10-11,15,17-19,21-23,27H,2,4,9,12-14,16H2,1H3,(H,26,29)/b8-3-,18-17+/t21-,22+,23+/m0/s1.
What are the key properties of (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide?
(Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide has a molecular weight of 395.54 g/mol, XLogP of 4.16, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethyl-7-[(1S,5R)-5-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enamide is sourced from PubChem (CID 45137094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).