N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide

C35H55NO4 — CID 162907903

IUPACN-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
SMILESCCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC[C@]1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C35H55NO4/c1-4-5-9-16-30(37)21-19-28-20-22-32(38)31(28)17-12-6-7-13-18-33(39)36-25-23-35(29-14-10-8-11-15-29)24-26-40-34(2,3)27-35/h8,10-11,14-15,19,21,28,30-31,37H,4-7,9,12-13,16-18,20,22-27H2,1-3H3,(H,36,39)/t28-,30+,31-,35+/m1/s1
InChIKeyYNENVNHLULARPT-YHCJISTESA-N
MW553.83 g/mol
LogP7.45
Rot. Bonds17

About N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide

N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide (PubChem CID 162907903) has the molecular formula C35H55NO4 and a molecular weight of 553.83 g/mol. Its IUPAC name is N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide.

Molecular Properties

Compound NameN-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
PubChem CID162907903
Molecular FormulaC35H55NO4
Molecular Weight553.83 g/mol
Exact Mass553.41
IUPAC NameN-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide
SMILESCCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC[C@]1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C35H55NO4/c1-4-5-9-16-30(37)21-19-28-20-22-32(38)31(28)17-12-6-7-13-18-33(39)36-25-23-35(29-14-10-8-11-15-29)24-26-40-34(2,3)27-35/h8,10-11,14-15,19,21,28,30-31,37H,4-7,9,12-13,16-18,20,22-27H2,1-3H3,(H,36,39)/t28-,30+,31-,35+/m1/s1
InChIKeyYNENVNHLULARPT-YHCJISTESA-N
XLogP7.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(1R,2R)-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-(2-phenylethyl)heptanamide
CID 135639142
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[2-(4-methoxyphenyl)ethyl]heptanamide
CID 3664333
7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]-N-[(4-methoxyphenyl)methyl]heptanamide
CID 3808302
4-[[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 3487933
(2R,3R)-2-[7-[(1R,2R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoylamino]-3-methylpentanoic acid
CID 25425026
methyl 3-hydroxy-2-[7-[2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoylamino]propanoate
CID 3369543
2-[5-[(1R)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentylsulfanyl]acetic acid
CID 90679496
trans-(2R,3R)-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-[7-oxo-7-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]heptyl]cyclopentan-1-one
CID 25424948
3-(3-hydroxyoct-1-enyl)-2-[7-oxo-7-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)heptyl]cyclopentan-1-one
CID 3734923
7-[(1S,2R)-2-[(E)-3-hydroxydec-1-enyl]-5-oxocyclopentyl]hept-4-enoic acid
CID 70601999
trans-(2R,3R)-2-(7-dimethoxyphosphorylheptyl)-3-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 22808740
N-(2-hydroxyethyl)-7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanamide
CID 53394119

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
The IUPAC name of N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide (CID 162907903) is N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide.
What is the SMILES notation for N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
The canonical SMILES for N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide is CCCCC[C@H](O)C=C[C@@H]1CCC(=O)[C@@H]1CCCCCCC(=O)NCC[C@]1(c2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
The InChIKey is YNENVNHLULARPT-YHCJISTESA-N. The full InChI is InChI=1S/C35H55NO4/c1-4-5-9-16-30(37)21-19-28-20-22-32(38)31(28)17-12-6-7-13-18-33(39)36-25-23-35(29-14-10-8-11-15-29)24-26-40-34(2,3)27-35/h8,10-11,14-15,19,21,28,30-31,37H,4-7,9,12-13,16-18,20,22-27H2,1-3H3,(H,36,39)/t28-,30+,31-,35+/m1/s1.
What are the key properties of N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide?
N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide has a molecular weight of 553.83 g/mol, XLogP of 7.45, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl]-7-[(1R,2S)-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanamide is sourced from PubChem (CID 162907903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).