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164256156 molecular structure
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tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

ChemBase ID: 200246
Molecular Formular: C31H42N4O6
Molecular Mass: 566.68838
Monoisotopic Mass: 566.31043508
SMILES and InChIs

SMILES:
C(=O)(N1CCC(C(=O)N[C@H](C(=O)NCc2c(OC)cccc2)C)CC1)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
Canonical SMILES:
COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
InChI:
InChI=1S/C31H42N4O6/c1-21(27(36)32-20-24-13-9-10-14-26(24)40-5)33-28(37)23-15-17-35(18-16-23)29(38)25(19-22-11-7-6-8-12-22)34-30(39)41-31(2,3)4/h6-14,21,23,25H,15-20H2,1-5H3,(H,32,36)(H,33,37)(H,34,39)/t21-,25-/m0/s1
InChIKey:
ZFBGOFBGDIBDLJ-OFVILXPXSA-N

Cite this record

CBID:200246 http://www.chembase.cn/molecule-200246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-1-(4-{[(1S)-1-{[(2-methoxyphenyl)methyl]carbamoyl}ethyl]carbamoyl}piperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem SID
164256156
PubChem CID
16399593

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399593 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.436945  H Acceptors
H Donor LogD (pH = 5.5) 2.7302487 
LogD (pH = 7.4) 2.7302454  Log P 2.730249 
Molar Refractivity 155.0789 cm3 Polarizability 60.40691 Å3
Polar Surface Area 126.07 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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