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

C21H30N2O2 — CID 11359833

IUPAC1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
SMILESCn1c(CC[C@@](C)(N)CO)ccc1C(=O)CCCCc1ccccc1
InChIInChI=1S/C21H30N2O2/c1-21(22,16-24)15-14-18-12-13-19(23(18)2)20(25)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,24H,6-7,10-11,14-16,22H2,1-2H3/t21-/m1/s1
InChIKeyCMOPPWXVBAKYCO-OAQYLSRUSA-N
MW342.48 g/mol
LogP3.26
Rot. Bonds10

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

1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one (PubChem CID 11359833) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
PubChem CID11359833
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
SMILESCn1c(CC[C@@](C)(N)CO)ccc1C(=O)CCCCc1ccccc1
InChIInChI=1S/C21H30N2O2/c1-21(22,16-24)15-14-18-12-13-19(23(18)2)20(25)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,24H,6-7,10-11,14-16,22H2,1-2H3/t21-/m1/s1
InChIKeyCMOPPWXVBAKYCO-OAQYLSRUSA-N
XLogP3.26
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.26
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
(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentyl)pyrrol-2-yl]butan-1-ol
CID 66672809
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-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chloro-1-methylpyrrol-2-yl]-5-phenylpentan-1-one
CID 11211108
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-(2,5-dimethylphenyl)pentan-1-one
CID 59746943
(5Z)-1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-ethenylocta-5,7-dien-1-one
CID 143620304
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
1-[5-[(2R)-2-amino-4-hydroxy-2-methylbutyl]-1-methylpyrrol-2-yl]-4-(4-methylphenyl)butan-1-one
CID 146159861
tert-butyl 3-amino-2-formyl-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butanoate
CID 174479775
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-4-chlorothiophen-2-yl]-5-phenylpentan-1-one
CID 11485789
1-[5-(3-amino-4-hydroxy-3-methylbutyl)thiophen-2-yl]-5-phenylpentan-1-one;(Z)-but-2-enedioic acid
CID 66672517
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one (CID 11359833) is 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one is Cn1c(CC[C@@](C)(N)CO)ccc1C(=O)CCCCc1ccccc1.
What is the InChIKey of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
The InChIKey is CMOPPWXVBAKYCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-21(22,16-24)15-14-18-12-13-19(23(18)2)20(25)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,24H,6-7,10-11,14-16,22H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one?
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]-1-methylpyrrol-2-yl]-5-phenylpentan-1-one has a molecular weight of 342.48 g/mol, XLogP of 3.26, 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-phenylpentan-1-one is sourced from PubChem (CID 11359833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).