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4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
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ChemBase ID:
106567
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Molecular Formular:
C31H36N4O7
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Molecular Mass:
576.64014
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Monoisotopic Mass:
576.25839951
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SMILES and InChIs
SMILES:
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCC(=O)O)cc2c1cccc2
Canonical SMILES:
COc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC(=O)O)C)C)cc2c1cccc2
InChI:
InChI=1S/C31H36N4O7/c1-19(32-27(36)14-9-15-28(37)38)29(39)33-20(2)30(40)35-25(16-21-10-5-4-6-11-21)31(41)34-23-17-22-12-7-8-13-24(22)26(18-23)42-3/h4-8,10-13,17-20,25H,9,14-16H2,1-3H3,(H,32,36)(H,33,39)(H,34,41)(H,35,40)(H,37,38)/t19-,20-,25-/m0/s1
InChIKey:
QFJWKXYGBSQMDX-RLSLOFABSA-N
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Cite this record
CBID:106567 http://www.chembase.cn/molecule-106567.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
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IUPAC Traditional name
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4-{[(1S)-1-{[(1S)-1-{[(1S)-1-[(4-methoxynaphthalen-2-yl)carbamoyl]-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
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Synonyms
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Glut-Ala-Ala-Phe-MNA
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Glut-AAF-MNA
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Glut-Ala-Ala-Phe-4-Methoxy-2-Naphthylamine
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N-(4-Carboxy-1-oxobutyl)-L-alanyl-L-alanyl-N-(4-methoxy-2-naphthalenyl)-L-phenylalaninamide
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Glutaryl-Ala-Ala-Phe-4-methoxy-β-naphthylamide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Donor
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5
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LogD (pH = 5.5)
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1.020756
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LogD (pH = 7.4)
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-0.68842083
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Log P
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2.3589625
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Molar Refractivity
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155.8399 cm3
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Polarizability
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61.07608 Å3
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Polar Surface Area
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162.93 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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Acid pKa
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4.179396
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H Acceptors
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7
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
MP Biomedicals
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Lively, N.O. et al., Biochimet. Biophys. Acta., 525:171 (1978).
- • Yoshida, N. et al., Biochem., 19:5799 (1980).
- • Deuerling, E., et al.: J. Bacteriol. 177, 4105 (1986)
- • Jackson, D.G., et al.: J. Biol. Chem., 261, 8649 (1986)
- • Adachi, T., et al.: J. Bacteriol., 172, 511 (1986)
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PATENTS
PATENTS
PubChem Patent
Google Patent