[(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate

C26H37NO3 — CID 139437236

IUPAC[(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate
SMILESCCNC(=O)CCC/C=C\C[C@H]1CCCC1/C=C/C(CCc1ccccc1)OC=O
InChIInChI=1S/C26H37NO3/c1-2-27-26(29)16-9-4-3-8-13-23-14-10-15-24(23)18-20-25(30-21-28)19-17-22-11-6-5-7-12-22/h3,5-8,11-12,18,20-21,23-25H,2,4,9-10,13-17,19H2,1H3,(H,27,29)/b8-3-,20-18+/t23-,24?,25?/m0/s1
InChIKeyHPLSXAHUCKTKDK-XBJJWKGPSA-N
MW411.59 g/mol
LogP5.39
Rot. Bonds14

About [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate

[(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate (PubChem CID 139437236) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate.

Molecular Properties

Compound Name[(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate
PubChem CID139437236
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name[(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate
SMILESCCNC(=O)CCC/C=C\C[C@H]1CCCC1/C=C/C(CCc1ccccc1)OC=O
InChIInChI=1S/C26H37NO3/c1-2-27-26(29)16-9-4-3-8-13-23-14-10-15-24(23)18-20-25(30-21-28)19-17-22-11-6-5-7-12-22/h3,5-8,11-12,18,20-21,23-25H,2,4,9-10,13-17,19H2,1H3,(H,27,29)/b8-3-,20-18+/t23-,24?,25?/m0/s1
InChIKeyHPLSXAHUCKTKDK-XBJJWKGPSA-N
XLogP5.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate with MolForge

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Related Compounds

(Z)-8-[(1R,2S)-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]oct-6-en-2-one
CID 129189388
(Z)-N-ethylhept-5-enamide;2-[(E)-5-phenylpent-1-enyl]cyclopentan-1-ol
CID 144501828
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] pentanoate
CID 58231690
7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
1-methoxy-7-[2-(5-phenylpent-1-enyl)cyclopentyl]hept-5-en-1-ol
CID 123550765
[1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 2-prop-2-ynylpent-4-ynoate
CID 146484010
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 174048671
7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 91115929
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-methoxyhexanoate
CID 58231616
[1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 5-nitrooxypentanoate
CID 66676057
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (1S)-2-(nitrooxymethyl)cyclopropane-1-carboxylate
CID 163654300
[(E,3S)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;nitroxyl
CID 159207179

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate?
The IUPAC name of [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate (CID 139437236) is [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate.
What is the SMILES notation for [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate?
The canonical SMILES for [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate is CCNC(=O)CCC/C=C\C[C@H]1CCCC1/C=C/C(CCc1ccccc1)OC=O.
What is the InChIKey of [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate?
The InChIKey is HPLSXAHUCKTKDK-XBJJWKGPSA-N. The full InChI is InChI=1S/C26H37NO3/c1-2-27-26(29)16-9-4-3-8-13-23-14-10-15-24(23)18-20-25(30-21-28)19-17-22-11-6-5-7-12-22/h3,5-8,11-12,18,20-21,23-25H,2,4,9-10,13-17,19H2,1H3,(H,27,29)/b8-3-,20-18+/t23-,24?,25?/m0/s1.
What are the key properties of [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate?
[(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate has a molecular weight of 411.59 g/mol, XLogP of 5.39, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(2R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]cyclopentyl]-5-phenylpent-1-en-3-yl] formate is sourced from PubChem (CID 139437236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).