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

C25H41NO3 — CID 90932677

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-butylpentanamide
SMILESCCCCNC(=O)CCCC=C1C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C25H41NO3/c1-2-3-14-26-25(29)11-7-4-8-18-15-20-17-24(28)21(22(20)16-18)12-13-23(27)19-9-5-6-10-19/h8,12-13,19-24,27-28H,2-7,9-11,14-17H2,1H3,(H,26,29)/t20-,21+,22-,23+,24+/m0/s1
InChIKeyLOMOBIXTACDNHX-OEYYQIPYSA-N
MW403.61 g/mol
LogP4.51
Rot. Bonds10

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-butylpentanamide

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 (PubChem CID 90932677) has the molecular formula C25H41NO3 and a molecular weight of 403.61 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-butylpentanamide.

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-butylpentanamide
PubChem CID90932677
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
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-butylpentanamide
SMILESCCCCNC(=O)CCCC=C1C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1
InChIInChI=1S/C25H41NO3/c1-2-3-14-26-25(29)11-7-4-8-18-15-20-17-24(28)21(22(20)16-18)12-13-23(27)19-9-5-6-10-19/h8,12-13,19-24,27-28H,2-7,9-11,14-17H2,1H3,(H,26,29)/t20-,21+,22-,23+,24+/m0/s1
InChIKeyLOMOBIXTACDNHX-OEYYQIPYSA-N
XLogP4.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.61
LogP ≤ 54.51
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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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-butylpentanamide?
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-butylpentanamide (CID 90932677) 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-butylpentanamide.
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-butylpentanamide?
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-butylpentanamide is CCCCNC(=O)CCCC=C1C[C@H]2C[C@@H](O)[C@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1.
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-butylpentanamide?
The InChIKey is LOMOBIXTACDNHX-OEYYQIPYSA-N. The full InChI is InChI=1S/C25H41NO3/c1-2-3-14-26-25(29)11-7-4-8-18-15-20-17-24(28)21(22(20)16-18)12-13-23(27)19-9-5-6-10-19/h8,12-13,19-24,27-28H,2-7,9-11,14-17H2,1H3,(H,26,29)/t20-,21+,22-,23+,24+/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-butylpentanamide?
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 has a molecular weight of 403.61 g/mol, XLogP of 4.51, 10 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-butylpentanamide is sourced from PubChem (CID 90932677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).