(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide

C28H41NO5 — CID 23549484

IUPAC(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide
SMILESCCCC1(C(O)c2cccc(C3C(O)CC(=O)C3C/C=C/CCCC(=O)NCCO)c2)CCC1
InChIInChI=1S/C28H41NO5/c1-2-13-28(14-8-15-28)27(34)21-10-7-9-20(18-21)26-22(23(31)19-24(26)32)11-5-3-4-6-12-25(33)29-16-17-30/h3,5,7,9-10,18,22,24,26-27,30,32,34H,2,4,6,8,11-17,19H2,1H3,(H,29,33)/b5-3+
InChIKeyBQTKCNWHZNZDKI-HWKANZROSA-N
MW471.64 g/mol
LogP3.95
Rot. Bonds13

About (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide

(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide (PubChem CID 23549484) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide
PubChem CID23549484
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide
SMILESCCCC1(C(O)c2cccc(C3C(O)CC(=O)C3C/C=C/CCCC(=O)NCCO)c2)CCC1
InChIInChI=1S/C28H41NO5/c1-2-13-28(14-8-15-28)27(34)21-10-7-9-20(18-21)26-22(23(31)19-24(26)32)11-5-3-4-6-12-25(33)29-16-17-30/h3,5,7,9-10,18,22,24,26-27,30,32,34H,2,4,6,8,11-17,19H2,1H3,(H,29,33)/b5-3+
InChIKeyBQTKCNWHZNZDKI-HWKANZROSA-N
XLogP3.95
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

methyl 7-[(1R,2S,3R)-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoate
CID 11955408
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 11955178
(Z)-7-[(1R)-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
CID 129084322
(Z)-N-(2-hydroxyethyl)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enamide
CID 5283119
7-[(2S)-2-[4-[(R)-hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 91543684
7-[(1R,2S,3R)-3-hydroxy-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]heptanoic acid
CID 11955382
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoic acid
CID 11955179
methyl 7-[5-chloro-3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]cyclopentyl]heptanoate
CID 23549443
(Z)-7-[(1S,2R,3S)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35021659
(Z)-7-[(1R)-2-[4-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enal
CID 129084044
(E)-N-(2-hydroxyethyl)-7-[(2R)-5-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enamide
CID 171042335
methyl (Z)-7-[(1R,2S)-2-[3-[1-[1-(2-chloroethyl)cyclobutyl]ethyl]phenyl]-5-oxocyclopentyl]hept-5-enoate
CID 129084012

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide?
The IUPAC name of (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide (CID 23549484) is (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide.
What is the SMILES notation for (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide?
The canonical SMILES for (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide is CCCC1(C(O)c2cccc(C3C(O)CC(=O)C3C/C=C/CCCC(=O)NCCO)c2)CCC1.
What is the InChIKey of (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide?
The InChIKey is BQTKCNWHZNZDKI-HWKANZROSA-N. The full InChI is InChI=1S/C28H41NO5/c1-2-13-28(14-8-15-28)27(34)21-10-7-9-20(18-21)26-22(23(31)19-24(26)32)11-5-3-4-6-12-25(33)29-16-17-30/h3,5,7,9-10,18,22,24,26-27,30,32,34H,2,4,6,8,11-17,19H2,1H3,(H,29,33)/b5-3+.
What are the key properties of (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide?
(E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide has a molecular weight of 471.64 g/mol, XLogP of 3.95, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxyethyl)-7-[3-hydroxy-2-[3-[hydroxy-(1-propylcyclobutyl)methyl]phenyl]-5-oxocyclopentyl]hept-5-enamide is sourced from PubChem (CID 23549484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).