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72122-62-4 molecular structure
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2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid

ChemBase ID: 103095
Molecular Formular: C41H55N7O9
Molecular Mass: 789.9169
Monoisotopic Mass: 789.40612638
SMILES and InChIs

SMILES:
CCC(C)C(NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(=O)O
Canonical SMILES:
CCC(C(C(=O)O)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)N)C
InChI:
InChI=1S/C41H55N7O9/c1-3-25(2)35(41(56)57)45-38(53)32-13-7-19-46(32)34(50)24-43-36(51)31-12-8-21-48(31)40(55)30(23-26-10-5-4-6-11-26)44-37(52)33-14-9-20-47(33)39(54)29(42)22-27-15-17-28(49)18-16-27/h4-6,10-11,15-18,25,29-33,35,49H,3,7-9,12-14,19-24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,53)(H,56,57)
InChIKey:
RKYJTDSQXOMDAD-UHFFFAOYSA-N

Cite this record

CBID:103095 http://www.chembase.cn/molecule-103095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid
IUPAC Traditional name
2-({1-[2-({1-[2-({1-[2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl}formamido)-3-phenylpropanoyl]pyrrolidin-2-yl}formamido)acetyl]pyrrolidin-2-yl}formamido)-3-methylpentanoic acid
Synonyms
Tyr-Pro-Phe-Pro-Gly-Pro-Ile
β-CASOMORPHIN
CAS Number
72122-62-4
PubChem SID
162091269
PubChem CID
12770774

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02150567 external link Add to cart Please log in.
Data Source Data ID
PubChem 12770774 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6817672  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.4708352 
LogD (pH = 7.4) -1.6231883  Log P -1.4724134 
Molar Refractivity 207.6706 cm3 Polarizability 81.14534 Å3
Polar Surface Area 231.78 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02150567 external link
Source/Species: Bovine

REFERENCES

REFERENCES

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  • • Brantl, V., et al., Hoppe-Seyler's Z. Physiol. Chem. , 360 : 1211, (1979)
  • • Lottspeich, F., et al., Hoppe-Seyler's Z. Physiol. Chem. , 361 : 1835, (1980).
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PATENTS

PATENTS

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INTERNET

INTERNET

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