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60754-30-7 molecular structure
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tert-butyl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate

ChemBase ID: 161821
Molecular Formular: C30H48N2O5
Molecular Mass: 516.71252
Monoisotopic Mass: 516.35632265
SMILES and InChIs

SMILES:
C(=O)([C@@H](NC(=O)[C@H](CCCCC)CC(=O)OC(C)(C)C)C(C)C)N1CCC[C@H]1COCc1ccccc1
Canonical SMILES:
CCCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C30H48N2O5/c1-7-8-10-16-24(19-26(33)37-30(4,5)6)28(34)31-27(22(2)3)29(35)32-18-13-17-25(32)21-36-20-23-14-11-9-12-15-23/h9,11-12,14-15,22,24-25,27H,7-8,10,13,16-21H2,1-6H3,(H,31,34)/t24-,25+,27+/m1/s1
InChIKey:
DGCAXQRZYZKIDB-OBDYRVMHSA-N

Cite this record

CBID:161821 http://www.chembase.cn/molecule-161821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate
IUPAC Traditional name
tert-butyl (3R)-3-{[(2S)-1-[(2S)-2-[(benzyloxy)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}octanoate
Synonyms
(3R)-3-[[[(1S)-2-Methyl-1-[[(2S)-2-[(phenylmethoxy)methyl]-1-pyrrolidinyl]carbonyl]propyl]amino]carbonyl]octanoic Acid 1,1-Dimethylethyl Ester
3-(R)-[1-(2-(S)-Benzyloxymethyl-pyrrolidine-1-carbonyl)-2-(S)-methyl-propylcarbamoyl)-octanoic Acid tert-Butyl Ester
CAS Number
60754-30-7
PubChem SID
162255956
PubChem CID
11489222

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B286760 external link Add to cart
PubChem 11489222 external link
Data Source Data ID Price
TRC
B286760 external link Add to cart Please log in.
Data Source Data ID
PubChem 11489222 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.871663  H Acceptors
H Donor LogD (pH = 5.5) 5.257079 
LogD (pH = 7.4) 5.257078  Log P 5.2570796 
Molar Refractivity 145.8661 cm3 Polarizability 57.668552 Å3
Polar Surface Area 84.94 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol 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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