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164266055 molecular structure
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(2S)-N-[(4-methylphenyl)methyl]-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride

ChemBase ID: 210145
Molecular Formular: C28H37ClN4O3
Molecular Mass: 513.07138
Monoisotopic Mass: 512.25541874
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(cc2)C)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
Canonical SMILES:
O=C([C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1)NCc1ccc(cc1)C.Cl
InChI:
InChI=1S/C28H36N4O3.ClH/c1-20-9-11-22(12-10-20)19-30-27(34)25(18-21-6-3-2-4-7-21)31-26(33)23-13-16-32(17-14-23)28(35)24-8-5-15-29-24;/h2-4,6-7,9-12,23-25,29H,5,8,13-19H2,1H3,(H,30,34)(H,31,33);1H/t24-,25-;/m0./s1
InChIKey:
HIVRBJRKNKTQSO-DKIIUIKKSA-N

Cite this record

CBID:210145 http://www.chembase.cn/molecule-210145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(4-methylphenyl)methyl]-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride
IUPAC Traditional name
(2S)-N-[(4-methylphenyl)methyl]-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanamide hydrochloride
PubChem SID
164266055
PubChem CID
44664984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44664984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.839189  H Acceptors
H Donor LogD (pH = 5.5) -0.8161546 
LogD (pH = 7.4) 0.032562736  Log P 2.390814 
Molar Refractivity 136.3509 cm3 Polarizability 53.002075 Å3
Polar Surface Area 90.54 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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INTERNET

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