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

C28H42N2O3 — CID 21039374

IUPAC2-[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
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCNCC(=O)N(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H42N2O3/c1-19-7-6-8-20(13-19)15-23(31)9-10-24-25-16-21(14-22(25)17-26(24)32)11-12-29-18-27(33)30(5)28(2,3)4/h6-10,13-14,22-26,29,31-32H,11-12,15-18H2,1-5H3/b10-9+/t22-,23-,24+,25-,26+/m0/s1
InChIKeyXYHHGVMRJBJNKT-MIRMGEGZSA-N
MW454.66 g/mol
LogP3.63
Rot. Bonds9

About 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

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 (PubChem CID 21039374) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID21039374
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name2-[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
SMILESCc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCNCC(=O)N(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H42N2O3/c1-19-7-6-8-20(13-19)15-23(31)9-10-24-25-16-21(14-22(25)17-26(24)32)11-12-29-18-27(33)30(5)28(2,3)4/h6-10,13-14,22-26,29,31-32H,11-12,15-18H2,1-5H3/b10-9+/t22-,23-,24+,25-,26+/m0/s1
InChIKeyXYHHGVMRJBJNKT-MIRMGEGZSA-N
XLogP3.63
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 53.63
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,3R)-3-hydroxy-4-(3-methylphenyl)but-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

4-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-dimethylbutanamide
CID 91388990
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
(2R,3R,3aS,6aS)-5-[[3-[tert-butyl(methyl)amino]propylamino]methyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039343
(2R,3R,3aS,6aS)-5-[[3-[tert-butyl(methyl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039341
(2R,3R,3aS,6aS)-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-[2-(2-piperidin-1-ylethylamino)ethyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038143
(2R,3R,3aS)-5-[5-(dimethylamino)pentyl]-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91499366
(2R,3R,3aS,6aS)-5-[5-(dimethylamino)pentyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90933188
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethoxy]-N,N-di(propan-2-yl)acetamide
CID 91238399
2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylacetamide
CID 91370414
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-dibutylpentanamide
CID 91409542
(2R,3R,3aS,6aS)-3-[(3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-pyridin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90856685
(2R,3R,3aS,6aS)-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-5-(2-piperidin-4-ylethyl)-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 90952972

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C[C@@H](O)/C=C/[C@@H]2[C@H]3CC(CCNCC(=O)N(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 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?
The InChIKey is XYHHGVMRJBJNKT-MIRMGEGZSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-19-7-6-8-20(13-19)15-23(31)9-10-24-25-16-21(14-22(25)17-26(24)32)11-12-29-18-27(33)30(5)28(2,3)4/h6-10,13-14,22-26,29,31-32H,11-12,15-18H2,1-5H3/b10-9+/t22-,23-,24+,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.66 g/mol, XLogP of 3.63, 9 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,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N-tert-butyl-N-methylacetamide is sourced from PubChem (CID 21039374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).