(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one

C29H31N3O — CID 46207111

IUPAC(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
SMILESCCCCc1ccc(-c2ccc(-c3ccc(CC(=O)[C@@H](N)Cc4cnc[nH]4)cc3)cc2)cc1
InChIInChI=1S/C29H31N3O/c1-2-3-4-21-5-9-23(10-6-21)25-13-15-26(16-14-25)24-11-7-22(8-12-24)17-29(33)28(30)18-27-19-31-20-32-27/h5-16,19-20,28H,2-4,17-18,30H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyDZTLWNVEOUKONM-NDEPHWFRSA-N
MW437.59 g/mol
LogP5.77
Rot. Bonds10

About (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one

(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one (PubChem CID 46207111) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
PubChem CID46207111
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one
SMILESCCCCc1ccc(-c2ccc(-c3ccc(CC(=O)[C@@H](N)Cc4cnc[nH]4)cc3)cc2)cc1
InChIInChI=1S/C29H31N3O/c1-2-3-4-21-5-9-23(10-6-21)25-13-15-26(16-14-25)24-11-7-22(8-12-24)17-29(33)28(30)18-27-19-31-20-32-27/h5-16,19-20,28H,2-4,17-18,30H2,1H3,(H,31,32)/t28-/m0/s1
InChIKeyDZTLWNVEOUKONM-NDEPHWFRSA-N
XLogP5.77
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 46207139
(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
CID 90664294
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
(3S)-3-(chloroamino)-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 89070857
(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 44582650
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
(2R)-2-amino-N-[2-(4-fluorophenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 156533963
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one?
The IUPAC name of (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one (CID 46207111) is (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one?
The canonical SMILES for (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one is CCCCc1ccc(-c2ccc(-c3ccc(CC(=O)[C@@H](N)Cc4cnc[nH]4)cc3)cc2)cc1.
What is the InChIKey of (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one?
The InChIKey is DZTLWNVEOUKONM-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N3O/c1-2-3-4-21-5-9-23(10-6-21)25-13-15-26(16-14-25)24-11-7-22(8-12-24)17-29(33)28(30)18-27-19-31-20-32-27/h5-16,19-20,28H,2-4,17-18,30H2,1H3,(H,31,32)/t28-/m0/s1.
What are the key properties of (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one?
(3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one has a molecular weight of 437.59 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[4-[4-(4-butylphenyl)phenyl]phenyl]-4-(1H-imidazol-5-yl)butan-2-one is sourced from PubChem (CID 46207111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).