5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide

C27H40N2O3 — CID 91209350

IUPAC5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
SMILESCCCCC[C@@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccncc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H40N2O3/c1-2-3-4-8-23(30)10-11-24-25-17-21(16-22(25)18-26(24)31)7-5-6-9-27(32)29-19-20-12-14-28-15-13-20/h10-16,22-26,30-31H,2-9,17-19H2,1H3,(H,29,32)/t22-,23+,24+,25-,26+/m0/s1
InChIKeyPBPKGHGELOQHSZ-FMTGGWRCSA-N
MW440.63 g/mol
LogP4.70
Rot. Bonds13

About 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide (PubChem CID 91209350) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
PubChem CID91209350
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
SMILESCCCCC[C@@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccncc3)=C[C@H]2C[C@H]1O
InChIInChI=1S/C27H40N2O3/c1-2-3-4-8-23(30)10-11-24-25-17-21(16-22(25)18-26(24)31)7-5-6-9-27(32)29-19-20-12-14-28-15-13-20/h10-16,22-26,30-31H,2-9,17-19H2,1H3,(H,29,32)/t22-,23+,24+,25-,26+/m0/s1
InChIKeyPBPKGHGELOQHSZ-FMTGGWRCSA-N
XLogP4.70
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
CID 21038483
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide
CID 90883902
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759066
5-[(5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 91502606
5-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(Z,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 70409446
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-benzylpentanamide
CID 21038501
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 5282235
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 91366837
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90899704
(2R,3R,3aS,6aS)-3-[(E,3S)-3-hydroxyoct-1-enyl]-5-(4-pyrrolidin-1-ylbutyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038374
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-1-morpholin-4-ylpentan-1-one
CID 90984981
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90874261

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?
The IUPAC name of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide (CID 91209350) is 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide.
What is the SMILES notation for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?
The canonical SMILES for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide is CCCCC[C@@H](O)C=C[C@@H]1[C@H]2CC(CCCCC(=O)NCc3ccncc3)=C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?
The InChIKey is PBPKGHGELOQHSZ-FMTGGWRCSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-2-3-4-8-23(30)10-11-24-25-17-21(16-22(25)18-26(24)31)7-5-6-9-27(32)29-19-20-12-14-28-15-13-20/h10-16,22-26,30-31H,2-9,17-19H2,1H3,(H,29,32)/t22-,23+,24+,25-,26+/m0/s1.
What are the key properties of 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide?
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide has a molecular weight of 440.63 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(pyridin-4-ylmethyl)pentanamide is sourced from PubChem (CID 91209350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).