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1356382-68-7 molecular structure
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benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

ChemBase ID: 168328
Molecular Formular: C30H38N2O5
Molecular Mass: 506.63312
Monoisotopic Mass: 506.27807233
SMILES and InChIs

SMILES:
C(=O)([C@@H](N[C@H](CCc1ccccc1)C(=O)OCC)C)N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2
Canonical SMILES:
CCOC(=O)[C@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)OCc1ccccc1)C)CCc1ccccc1
InChI:
InChI=1S/C30H38N2O5/c1-3-36-29(34)25(18-17-22-11-6-4-7-12-22)31-21(2)28(33)32-26-16-10-15-24(26)19-27(32)30(35)37-20-23-13-8-5-9-14-23/h4-9,11-14,21,24-27,31H,3,10,15-20H2,1-2H3/t21-,24-,25+,26-,27-/m0/s1
InChIKey:
RENMFAJWBVYHGL-UAEBTNLVSA-N

Cite this record

CBID:168328 http://www.chembase.cn/molecule-168328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
IUPAC Traditional name
benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
Synonyms
2-[N-[(R)-1-Ethoxycarbonyl-3-phenylpropyl]-L-alanyl]-(1S,3S,5S)-2-azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester
CAS Number
1356382-68-7
PubChem SID
162262460
PubChem CID
13216864

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC E891625 external link Add to cart
PubChem 13216864 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 13216864 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.779352  LogD (pH = 7.4) 4.9484277 
Log P 4.9510717  Molar Refractivity 140.5685 cm3
Polarizability 55.87439 Å3 Polar Surface Area 84.94 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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