1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one

C23H34N2O2 — CID 59746943

IUPAC1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
SMILESCc1ccc(C)c(CCCCC(=O)c2ccc(CC[C@@](C)(N)CO)n2C)c1
InChIInChI=1S/C23H34N2O2/c1-17-9-10-18(2)19(15-17)7-5-6-8-22(27)21-12-11-20(25(21)4)13-14-23(3,24)16-26/h9-12,15,26H,5-8,13-14,16,24H2,1-4H3/t23-/m1/s1
InChIKeyUCZFXKWFYGDQQP-HSZRJFAPSA-N
MW370.54 g/mol
LogP3.88
Rot. Bonds10

About 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one (PubChem CID 59746943) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
PubChem CID59746943
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
SMILESCc1ccc(C)c(CCCCC(=O)c2ccc(CC[C@@](C)(N)CO)n2C)c1
InChIInChI=1S/C23H34N2O2/c1-17-9-10-18(2)19(15-17)7-5-6-8-22(27)21-12-11-20(25(21)4)13-14-23(3,24)16-26/h9-12,15,26H,5-8,13-14,16,24H2,1-4H3/t23-/m1/s1
InChIKeyUCZFXKWFYGDQQP-HSZRJFAPSA-N
XLogP3.88
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
CID 11993068
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11359833
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one;(E)-but-2-enoic acid
CID 91506630
1-[4-(2-amino-3-hydroxy-2-methylpropoxy)phenyl]-4-(2,5-dimethylphenyl)butan-1-one
CID 11405572
[2-amino-4-[5-[4-(3,5-dimethylphenyl)butanoyl]-1-methylpyrrol-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 66672908
1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one
CID 143376062
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
cesium 4-(2,5-dimethylphenyl)butanoate
CID 140689556
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
4-(2,5-dimethylphenyl)-N',N'-dimethylbutanehydrazide
CID 116847676
2-methylbutan-2-yl N-[3-(2,5-dimethylphenyl)propyl]carbamate
CID 144517775
1-N-[2-(2,5-dimethylphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136100

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one?
The IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one (CID 59746943) is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one.
What is the SMILES notation for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one?
The canonical SMILES for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one is Cc1ccc(C)c(CCCCC(=O)c2ccc(CC[C@@](C)(N)CO)n2C)c1.
What is the InChIKey of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one?
The InChIKey is UCZFXKWFYGDQQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-17-9-10-18(2)19(15-17)7-5-6-8-22(27)21-12-11-20(25(21)4)13-14-23(3,24)16-26/h9-12,15,26H,5-8,13-14,16,24H2,1-4H3/t23-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one?
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one has a molecular weight of 370.54 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one is sourced from PubChem (CID 59746943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).