Home > Compound List > Compound details
164266054 molecular structure
click picture or here to close

(2S)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanamide hydrochloride

ChemBase ID: 210144
Molecular Formular: C24H37ClN4O4
Molecular Mass: 481.02798
Monoisotopic Mass: 480.25033336
SMILES and InChIs

SMILES:
N(C(=O)C1CCN(C(=O)[C@H]2NCCC2)CC1)[C@H](C(=O)NCc1c(OC)cccc1)C(C)C.Cl
Canonical SMILES:
COc1ccccc1CNC(=O)[C@H](C(C)C)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1.Cl
InChI:
InChI=1S/C24H36N4O4.ClH/c1-16(2)21(23(30)26-15-18-7-4-5-9-20(18)32-3)27-22(29)17-10-13-28(14-11-17)24(31)19-8-6-12-25-19;/h4-5,7,9,16-17,19,21,25H,6,8,10-15H2,1-3H3,(H,26,30)(H,27,29);1H/t19-,21-;/m0./s1
InChIKey:
AVWSWYCQHJBXJE-RQBPZYBGSA-N

Cite this record

CBID:210144 http://www.chembase.cn/molecule-210144.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanamide hydrochloride
IUPAC Traditional name
(2S)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)butanamide hydrochloride
PubChem SID
164266054
PubChem CID
44664269

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44664269 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 12.718549 
H Acceptors H Donor
LogD (pH = 5.5) -2.2560778  LogD (pH = 7.4) -1.4073465 
Log P 0.9508903  Molar Refractivity 122.1495 cm3
Polarizability 47.85951 Å3 Polar Surface Area 99.77 Å2
Rotatable Bonds

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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle