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4237-93-8 molecular structure
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1-{2-[2-(6-amino-2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{[1-(2,6-diaminohexanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)acetamido]hexanamido}hexanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}hexanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid

ChemBase ID: 103738
Molecular Formular: C77H134N24O16
Molecular Mass: 1652.03906
Monoisotopic Mass: 1651.04096433
SMILES and InChIs

SMILES:
CC(C)C(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)O)Cc1ccc(cc1)O)C(C)C)CCCCN)C(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC(=O)C1CCCN1C(=O)C(CCCCN)N)CCCCN
InChI:
InChI=1S/C77H134N24O16/c1-44(2)60(97-67(108)56-26-17-39-99(56)72(113)49(82)20-7-11-33-78)69(110)89-43-59(103)90-50(21-8-12-34-79)63(104)91-51(22-9-13-35-80)64(105)92-53(24-15-37-87-76(83)84)65(106)94-54(25-16-38-88-77(85)86)73(114)100-40-18-27-57(100)68(109)98-62(46(5)6)70(111)93-52(23-10-14-36-81)66(107)96-61(45(3)4)71(112)95-55(42-47-29-31-48(102)32-30-47)74(115)101-41-19-28-58(101)75(116)117/h29-32,44-46,49-58,60-62,102H,7-28,33-43,78-82H2,1-6H3,(H,89,110)(H,90,103)(H,91,104)(H,92,105)(H,93,111)(H,94,106)(H,95,112)(H,96,107)(H,97,108)(H,98,109)(H,116,117)(H4,83,84,87)(H4,85,86,88)
InChIKey:
WNXWTCYVIHOQAJ-UHFFFAOYSA-N

Cite this record

CBID:103738 http://www.chembase.cn/molecule-103738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[2-(6-amino-2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{[1-(2,6-diaminohexanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)acetamido]hexanamido}hexanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}hexanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-{2-[2-(6-amino-2-{2-[(1-{2-[2-(6-amino-2-{6-amino-2-[2-(2-{[1-(2,6-diaminohexanoyl)pyrrolidin-2-yl]formamido}-3-methylbutanamido)acetamido]hexanamido}hexanamido)-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-3-methylbutanamido}hexanamido)-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoyl}pyrrolidine-2-carboxylic acid
Synonyms
Lys-Pro-Val-Gly-Lys-Lys-Arg-Arg-Pro-Val-Lys-Val-Tyr-Pro
ADRENOCORTICOTROPIC HORMONE, Fragment 11-24
CAS Number
4237-93-8
PubChem SID
162103275
PubChem CID
44134525

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02152722 external link Add to cart Please log in.
Data Source Data ID
PubChem 44134525 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.228099  H Acceptors 27 
H Donor 23  LogD (pH = 5.5) -24.282946 
LogD (pH = 7.4) -20.9107  Log P -7.6083 
Molar Refractivity 453.624 cm3 Polarizability 169.66757 Å3
Polar Surface Area 663.36 Å2 Rotatable Bonds 53 
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 - 02152722 external link
Peptide Content: ~60%

REFERENCES

REFERENCES

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  • • Kastin, A.J., et al., Nature, 207: 978, (1965).
  • • Jolles, J., et al., Brain Res., 224: 315, (1981).
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PATENTS

PATENTS

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INTERNET

INTERNET

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