5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide

C28H39NO3 — CID 91065332

IUPAC5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
SMILESO=C(CCCC=C1C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1)NCc1ccccc1
InChIInChI=1S/C28H39NO3/c30-26(22-11-5-6-12-22)15-14-24-25-17-21(16-23(25)18-27(24)31)10-4-7-13-28(32)29-19-20-8-2-1-3-9-20/h1-3,8-10,14-15,22-27,30-31H,4-7,11-13,16-19H2,(H,29,32)/t23-,24+,25-,26+,27+/m0/s1
InChIKeyKENKFQVKQHSVHX-XQDVFQCSSA-N
MW437.62 g/mol
LogP4.91
Rot. Bonds9

About 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide

5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide (PubChem CID 91065332) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide.

Molecular Properties

Compound Name5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
PubChem CID91065332
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
SMILESO=C(CCCC=C1C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1)NCc1ccccc1
InChIInChI=1S/C28H39NO3/c30-26(22-11-5-6-12-22)15-14-24-25-17-21(16-23(25)18-27(24)31)10-4-7-13-28(32)29-19-20-8-2-1-3-9-20/h1-3,8-10,14-15,22-27,30-31H,4-7,11-13,16-19H2,(H,29,32)/t23-,24+,25-,26+,27+/m0/s1
InChIKeyKENKFQVKQHSVHX-XQDVFQCSSA-N
XLogP4.91
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 54.91
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'}

Analyze 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide 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

5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-butylpentanamide
CID 90932677
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide
CID 91125764
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
(5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-5-cyclohexyl-3-hydroxyhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828412
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
(5Z)-1-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-(5-hydroxy-3,3-dimethylpentylidene)-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 67909359
[(1S)-1-phenylethyl] (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70805787
5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54291362
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide?
The IUPAC name of 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide (CID 91065332) is 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide.
What is the SMILES notation for 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide?
The canonical SMILES for 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide is O=C(CCCC=C1C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1)NCc1ccccc1.
What is the InChIKey of 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide?
The InChIKey is KENKFQVKQHSVHX-XQDVFQCSSA-N. The full InChI is InChI=1S/C28H39NO3/c30-26(22-11-5-6-12-22)15-14-24-25-17-21(16-23(25)18-27(24)31)10-4-7-13-28(32)29-19-20-8-2-1-3-9-20/h1-3,8-10,14-15,22-27,30-31H,4-7,11-13,16-19H2,(H,29,32)/t23-,24+,25-,26+,27+/m0/s1.
What are the key properties of 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide?
5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide has a molecular weight of 437.62 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-benzylpentanamide is sourced from PubChem (CID 91065332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).