6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid

C31H39NO2 — CID 155322097

IUPAC6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](N)C1CC(CC(C)(C)CC(C)CC(=O)O)=C2c1ccccc1
InChIInChI=1S/C31H39NO2/c1-21(17-28(33)34)19-30(3,4)20-25-18-26-27(32)15-16-31(26,22(2)23-11-7-5-8-12-23)29(25)24-13-9-6-10-14-24/h5-14,21,26-27H,2,15-20,32H2,1,3-4H3,(H,33,34)/t21?,26?,27-,31-/m0/s1
InChIKeyBNLLDLSBZNFLMD-NEEBZVDQSA-N
MW457.66 g/mol
LogP7.20
Rot. Bonds9

About 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid

6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid (PubChem CID 155322097) has the molecular formula C31H39NO2 and a molecular weight of 457.66 g/mol. Its IUPAC name is 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid.

Molecular Properties

Compound Name6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid
PubChem CID155322097
Molecular FormulaC31H39NO2
Molecular Weight457.66 g/mol
Exact Mass457.30
IUPAC Name6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid
SMILESC=C(c1ccccc1)[C@@]12CC[C@H](N)C1CC(CC(C)(C)CC(C)CC(=O)O)=C2c1ccccc1
InChIInChI=1S/C31H39NO2/c1-21(17-28(33)34)19-30(3,4)20-25-18-26-27(32)15-16-31(26,22(2)23-11-7-5-8-12-23)29(25)24-13-9-6-10-14-24/h5-14,21,26-27H,2,15-20,32H2,1,3-4H3,(H,33,34)/t21?,26?,27-,31-/m0/s1
InChIKeyBNLLDLSBZNFLMD-NEEBZVDQSA-N
XLogP7.20
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid with MolForge

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Related Compounds

(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-amine
CID 155526845
[(1S,3aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 153312879
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl]urea
CID 155535510
[(1R,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydro-1H-pentalen-1-yl] sulfamate
CID 155524650
[(1R,3aS)-5-hexyl-1-hydroxy-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-phenylmethanone
CID 153312869
3,5,5,8,8,10-hexamethyldodecanedioic acid
CID 150969155
(2S,3aS,6aR)-5-hexyl-6-phenyl-6a-(1-phenylethenyl)-2,3,3a,4-tetrahydro-1H-pentalen-2-ol
CID 52936819
(3aR)-1-ethynyl-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-2,3,6,6a-tetrahydropentalen-1-ol
CID 153312876
3-methyl-5-oxo-5-[4-(4-phenylphenyl)phenyl]pentanoic acid
CID 23276830
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287

Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid?
The IUPAC name of 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid (CID 155322097) is 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid.
What is the SMILES notation for 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid?
The canonical SMILES for 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid is C=C(c1ccccc1)[C@@]12CC[C@H](N)C1CC(CC(C)(C)CC(C)CC(=O)O)=C2c1ccccc1.
What is the InChIKey of 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid?
The InChIKey is BNLLDLSBZNFLMD-NEEBZVDQSA-N. The full InChI is InChI=1S/C31H39NO2/c1-21(17-28(33)34)19-30(3,4)20-25-18-26-27(32)15-16-31(26,22(2)23-11-7-5-8-12-23)29(25)24-13-9-6-10-14-24/h5-14,21,26-27H,2,15-20,32H2,1,3-4H3,(H,33,34)/t21?,26?,27-,31-/m0/s1.
What are the key properties of 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid?
6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid has a molecular weight of 457.66 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6S)-6-amino-3-phenyl-3a-(1-phenylethenyl)-4,5,6,6a-tetrahydro-1H-pentalen-2-yl]-3,5,5-trimethylhexanoic acid is sourced from PubChem (CID 155322097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).