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1356847-95-4 molecular structure
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benzyl (2R,3aR,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

ChemBase ID: 168322
Molecular Formular: C30H38N2O5
Molecular Mass: 506.63312
Monoisotopic Mass: 506.27807233
SMILES and InChIs

SMILES:
c1cccc(c1)CC[C@H](C(=O)OCC)N[C@@H](C(=O)N1[C@H](C[C@@H]2[C@H]1CCC2)C(=O)OCc1ccccc1)C
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-/m1/s1
InChIKey:
RENMFAJWBVYHGL-IBVOXDISSA-N

Cite this record

CBID:168322 http://www.chembase.cn/molecule-168322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2R,3aR,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
IUPAC Traditional name
benzyl (2R,3aR,6aR)-1-[(2R)-2-{[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
Synonyms
[2R,3aR,6aR]-1-[(2(R)-2-[[(1R)-1-Ethoxycarbonxyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydrocyclopenta[6]pyrrole-2-carboxylic Acid, Benzyl Ester
CAS Number
1356847-95-4
PubChem SID
162262454
PubChem CID
29979510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E891600 external link Add to cart
PubChem 29979510 external link
Data Source Data ID Price
TRC
E891600 external link Add to cart Please log in.
Data Source Data ID
PubChem 29979510 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
Acetone expand Show data source
Chloroform expand Show data source
Apperance
Colourless Thick Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E891600 external link
An intermediate in the synthesis of Ramipril.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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