(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

C28H44N2O2 — CID 21039343

IUPAC(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
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CNCCCN(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H44N2O2/c1-20-8-6-9-21(14-20)16-24(31)10-11-25-26-17-22(15-23(26)18-27(25)32)19-29-12-7-13-30(5)28(2,3)4/h6,8-11,14-15,23-27,29,31-32H,7,12-13,16-19H2,1-5H3/b11-10+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyUNPYXQLFKRBSHM-TXJWBPGHSA-N
MW440.67 g/mol
LogP4.11
Rot. Bonds10

About (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

(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 (PubChem CID 21039343) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID21039343
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name(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
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CNCCCN(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C28H44N2O2/c1-20-8-6-9-21(14-20)16-24(31)10-11-25-26-17-22(15-23(26)18-27(25)32)19-29-12-7-13-30(5)28(2,3)4/h6,8-11,14-15,23-27,29,31-32H,7,12-13,16-19H2,1-5H3/b11-10+/t23-,24+,25+,26-,27+/m0/s1
InChIKeyUNPYXQLFKRBSHM-TXJWBPGHSA-N
XLogP4.11
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.67
LogP ≤ 54.11
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

(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)-5-[[3-[di(propan-2-yl)amino]propylamino]methyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039320
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
(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-[(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
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038946
(2R,3R,3aS,6aS)-5-[5-(diethylamino)pentyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038952
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 91249387
(2R,3R,3aS,6aS)-5-[3-(dimethylamino)propoxymethyl]-3-[(E,3R)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038324
(2R,3R,3aS,6aS)-5-[3-[di(propan-2-yl)amino]propoxymethyl]-3-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21038302
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(CNCCCN(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is UNPYXQLFKRBSHM-TXJWBPGHSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-20-8-6-9-21(14-20)16-24(31)10-11-25-26-17-22(15-23(26)18-27(25)32)19-29-12-7-13-30(5)28(2,3)4/h6,8-11,14-15,23-27,29,31-32H,7,12-13,16-19H2,1-5H3/b11-10+/t23-,24+,25+,26-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.67 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 21039343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).