(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

C25H37NO3 — CID 174048671

IUPAC(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
SMILESCCNC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/CCCc2ccccc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C25H37NO3/c1-2-26-25(29)18-12-4-3-10-16-21-22(24(28)19-23(21)27)17-11-6-9-15-20-13-7-5-8-14-20/h3,5,7-8,10-11,13-14,17,21-24,27-28H,2,4,6,9,12,15-16,18-19H2,1H3,(H,26,29)/b10-3-,17-11+/t21-,22-,23+,24-/m0/s1
InChIKeyAXXHVNODEVRXTR-IUILJMDVSA-N
MW399.58 g/mol
LogP4.18
Rot. Bonds12

About (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide (PubChem CID 174048671) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide.

Molecular Properties

Compound Name(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
PubChem CID174048671
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
SMILESCCNC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/CCCc2ccccc2)[C@@H](O)C[C@H]1O
InChIInChI=1S/C25H37NO3/c1-2-26-25(29)18-12-4-3-10-16-21-22(24(28)19-23(21)27)17-11-6-9-15-20-13-7-5-8-14-20/h3,5,7-8,10-11,13-14,17,21-24,27-28H,2,4,6,9,12,15-16,18-19H2,1H3,(H,26,29)/b10-3-,17-11+/t21-,22-,23+,24-/m0/s1
InChIKeyAXXHVNODEVRXTR-IUILJMDVSA-N
XLogP4.18
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 54.18
H-Bond Donors ≤ 53
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

7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
CID 123932006
7-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenylpent-1-enyl)-3,5-dihydroxycyclopentyl]-N-ethylhept-5-enamide
CID 123551425
[(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
[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
[(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
N-(cyclopropylmethyl)-7-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-1-enyl)cyclopentyl]hept-5-enamide
CID 53393950
[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
(Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 91885972
[(E)-1-[(1R,2R,3S,5R)-2-[(Z)-7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] 6-nitrooxyhexanoate
CID 143889050
[(3S)-1-[(1R,2R,3S,5R)-2-[7-(ethylamino)-7-oxohept-2-enyl]-3,5-dihydroxycyclopentyl]-5-phenylpent-1-en-3-yl] (5R)-5-nitrooxyhexanoate
CID 123591994

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?
The IUPAC name of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide (CID 174048671) is (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide.
What is the SMILES notation for (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?
The canonical SMILES for (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide is CCNC(=O)CCC/C=C\C[C@H]1[C@H](/C=C/CCCc2ccccc2)[C@@H](O)C[C@H]1O.
What is the InChIKey of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?
The InChIKey is AXXHVNODEVRXTR-IUILJMDVSA-N. The full InChI is InChI=1S/C25H37NO3/c1-2-26-25(29)18-12-4-3-10-16-21-22(24(28)19-23(21)27)17-11-6-9-15-20-13-7-5-8-14-20/h3,5,7-8,10-11,13-14,17,21-24,27-28H,2,4,6,9,12,15-16,18-19H2,1H3,(H,26,29)/b10-3-,17-11+/t21-,22-,23+,24-/m0/s1.
What are the key properties of (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide has a molecular weight of 399.58 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide is sourced from PubChem (CID 174048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).