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164266189 molecular structure
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(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride

ChemBase ID: 210279
Molecular Formular: C23H37ClN4O3
Molecular Mass: 453.01788
Monoisotopic Mass: 452.25541874
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)C)CC1)[C@H](CC(C)C)N.Cl
Canonical SMILES:
CC(C[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)C)C)N)C.Cl
InChI:
InChI=1S/C23H36N4O3.ClH/c1-15(2)13-20(24)23(30)27-11-9-19(10-12-27)22(29)26-17(4)21(28)25-14-18-7-5-16(3)6-8-18;/h5-8,15,17,19-20H,9-14,24H2,1-4H3,(H,25,28)(H,26,29);1H/t17-,20-;/m0./s1
InChIKey:
FZHOZAPYEJCDNF-ZHXLSBKVSA-N

Cite this record

CBID:210279 http://www.chembase.cn/molecule-210279.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride
IUPAC Traditional name
(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-[(4-methylphenyl)methyl]propanamide hydrochloride
PubChem SID
164266189
PubChem CID
52994095

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994095 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.840383  H Acceptors
H Donor LogD (pH = 5.5) -1.1682962 
LogD (pH = 7.4) 0.4468712  Log P 1.507028 
Molar Refractivity 117.8385 cm3 Polarizability 45.980698 Å3
Polar Surface Area 104.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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