2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide

C28H50N2O3 — CID 90769669

IUPAC2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide
SMILESCCCC[C@H](C)C[C@H](O)C=C[C@@H]1C2CC(CCNCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H50N2O3/c1-7-8-9-21(6)14-24(31)10-11-25-26-16-22(15-23(26)17-27(25)32)12-13-29-18-28(33)30(19(2)3)20(4)5/h10-11,15,19-21,23-27,29,31-32H,7-9,12-14,16-18H2,1-6H3/t21-,23-,24+,25+,26?,27+/m0/s1
InChIKeyOKWLGPJQHGRESK-UCFMDRMTSA-N
MW462.72 g/mol
LogP4.69
Rot. Bonds14

About 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide

2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide (PubChem CID 90769669) has the molecular formula C28H50N2O3 and a molecular weight of 462.72 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide
PubChem CID90769669
Molecular FormulaC28H50N2O3
Molecular Weight462.72 g/mol
Exact Mass462.38
IUPAC Name2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide
SMILESCCCC[C@H](C)C[C@H](O)C=C[C@@H]1C2CC(CCNCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C28H50N2O3/c1-7-8-9-21(6)14-24(31)10-11-25-26-16-22(15-23(26)17-27(25)32)12-13-29-18-28(33)30(19(2)3)20(4)5/h10-11,15,19-21,23-27,29,31-32H,7-9,12-14,16-18H2,1-6H3/t21-,23-,24+,25+,26?,27+/m0/s1
InChIKeyOKWLGPJQHGRESK-UCFMDRMTSA-N
XLogP4.69
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.72
LogP ≤ 54.69
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'}

Analyze 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide with MolForge

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Related Compounds

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
CID 91569980
2-[2-[(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]ethylamino]-1-morpholin-4-ylethanone
CID 21038158
(2R,3R,3aS,6aS)-5-[2-[3-(dimethylamino)propylamino]ethyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91234132
3-[[(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]methylamino]-N,N-dimethylpropanamide
CID 21039292
5-[(3aS,5S,6S,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 139759065
5-[5-hydroxy-6-(3-hydroxy-5-methylnon-1-enyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 73081444
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]pentanoic acid
CID 5311245
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,N-dipropylpentanamide
CID 91443628
methyl 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]pentanoate
CID 21038434
(2R,3R,3aS,6aS)-5-[5-(2-hydroxyethylamino)pentyl]-3-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90846116
(2R,3R,3aS,6aS)-3-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-5-[2-(2-morpholin-4-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038117
methyl 3-[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]pentylamino]propanoate
CID 91003973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide (CID 90769669) is 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide is CCCC[C@H](C)C[C@H](O)C=C[C@@H]1C2CC(CCNCC(=O)N(C(C)C)C(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide?
The InChIKey is OKWLGPJQHGRESK-UCFMDRMTSA-N. The full InChI is InChI=1S/C28H50N2O3/c1-7-8-9-21(6)14-24(31)10-11-25-26-16-22(15-23(26)17-27(25)32)12-13-29-18-28(33)30(19(2)3)20(4)5/h10-11,15,19-21,23-27,29,31-32H,7-9,12-14,16-18H2,1-6H3/t21-,23-,24+,25+,26?,27+/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide?
2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide has a molecular weight of 462.72 g/mol, XLogP of 4.69, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aS,5R,6R)-5-hydroxy-6-[(3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 90769669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).