3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide

C29H44N2O2 — CID 91044695

IUPAC3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(CNCCC(=O)N(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C29H44N2O2/c1-20(2)31(21(3)4)29(33)13-14-30-19-24-16-25-18-28(32)26(27(25)17-24)12-7-6-10-23-11-8-9-22(5)15-23/h7-9,11-12,15-16,20-21,25-28,30,32H,6,10,13-14,17-19H2,1-5H3/t25-,26+,27-,28+/m0/s1
InChIKeyQBSHJEVLRWXPLT-ZVBOOHQUSA-N
MW452.68 g/mol
LogP5.05
Rot. Bonds11

About 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide

3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide (PubChem CID 91044695) has the molecular formula C29H44N2O2 and a molecular weight of 452.68 g/mol. Its IUPAC name is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide
PubChem CID91044695
Molecular FormulaC29H44N2O2
Molecular Weight452.68 g/mol
Exact Mass452.34
IUPAC Name3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide
SMILESCc1cccc(CCC=C[C@@H]2[C@H]3CC(CNCCC(=O)N(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C29H44N2O2/c1-20(2)31(21(3)4)29(33)13-14-30-19-24-16-25-18-28(32)26(27(25)17-24)12-7-6-10-23-11-8-9-22(5)15-23/h7-9,11-12,15-16,20-21,25-28,30,32H,6,10,13-14,17-19H2,1-5H3/t25-,26+,27-,28+/m0/s1
InChIKeyQBSHJEVLRWXPLT-ZVBOOHQUSA-N
XLogP5.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 55.05
H-Bond Donors ≤ 52
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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Related Compounds

4-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-dimethylbutanamide
CID 91012684
6-[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-di(propan-2-yl)hexanamide
CID 91321345
3-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylamino]-N,N-dimethylpropanamide
CID 21038136
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 21039271
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-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N,N-diethylpentanamide
CID 90925532
4-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]butanamide
CID 21038283
5-[(3aR,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoic acid
CID 101206311
5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E)-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]-N-(2-hydroxyethyl)pentanamide
CID 21038460
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,6aS)-5-[5-(dimethylamino)pentyl]-3-[(E)-4-(3-methylphenyl)but-1-enyl]-1,2,3,3a,4,6a-hexahydropentalen-2-ol
CID 21039157
(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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide (CID 91044695) is 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide is Cc1cccc(CCC=C[C@@H]2[C@H]3CC(CNCCC(=O)N(C(C)C)C(C)C)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide?
The InChIKey is QBSHJEVLRWXPLT-ZVBOOHQUSA-N. The full InChI is InChI=1S/C29H44N2O2/c1-20(2)31(21(3)4)29(33)13-14-30-19-24-16-25-18-28(32)26(27(25)17-24)12-7-6-10-23-11-8-9-22(5)15-23/h7-9,11-12,15-16,20-21,25-28,30,32H,6,10,13-14,17-19H2,1-5H3/t25-,26+,27-,28+/m0/s1.
What are the key properties of 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide?
3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide has a molecular weight of 452.68 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methylamino]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 91044695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).