2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide

C25H44N2O3 — CID 21039375

IUPAC2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H44N2O3/c1-6-7-8-9-20(28)10-11-21-22-15-18(14-19(22)16-23(21)29)12-13-26-17-24(30)27(5)25(2,3)4/h10-11,14,19-23,26,28-29H,6-9,12-13,15-17H2,1-5H3/b11-10+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyXXSPEPYXIMDRPJ-BVYQWZDTSA-N
MW420.64 g/mol
LogP3.66
Rot. Bonds11

About 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide (PubChem CID 21039375) has the molecular formula C25H44N2O3 and a molecular weight of 420.64 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
PubChem CID21039375
Molecular FormulaC25H44N2O3
Molecular Weight420.64 g/mol
Exact Mass420.34
IUPAC Name2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H44N2O3/c1-6-7-8-9-20(28)10-11-21-22-15-18(14-19(22)16-23(21)29)12-13-26-17-24(30)27(5)25(2,3)4/h10-11,14,19-23,26,28-29H,6-9,12-13,15-17H2,1-5H3/b11-10+/t19-,20-,21+,22-,23+/m0/s1
InChIKeyXXSPEPYXIMDRPJ-BVYQWZDTSA-N
XLogP3.66
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 53.66
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,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide with MolForge

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Related Compounds

(2R,3R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethylamino]ethyl]-3-[(E,3S)-3-hydroxyoct-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038138
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylsulfanyl]-N-tert-butyl-N-methylpropanamide
CID 21038221
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-1-morpholin-4-ylethanone
CID 91096356
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,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide
CID 21039374
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
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
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-dimethylacetamide
CID 91099141
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide?
The IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide (CID 21039375) is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide.
What is the SMILES notation for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide?
The canonical SMILES for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(CCNCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide?
The InChIKey is XXSPEPYXIMDRPJ-BVYQWZDTSA-N. The full InChI is InChI=1S/C25H44N2O3/c1-6-7-8-9-20(28)10-11-21-22-15-18(14-19(22)16-23(21)29)12-13-26-17-24(30)27(5)25(2,3)4/h10-11,14,19-23,26,28-29H,6-9,12-13,15-17H2,1-5H3/b11-10+/t19-,20-,21+,22-,23+/m0/s1.
What are the key properties of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide?
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide has a molecular weight of 420.64 g/mol, XLogP of 3.66, 11 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,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxyoct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide is sourced from PubChem (CID 21039375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).