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65189-70-0 molecular structure
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1-{2-[2-(2-{6-amino-2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]hexanamido}propanamido)-3-hydroxypropanamido]acetyl}pyrrolidine-2-carboxylic acid

ChemBase ID: 103846
Molecular Formular: C31H58N14O9
Molecular Mass: 770.88062
Monoisotopic Mass: 770.45111951
SMILES and InChIs

SMILES:
CC(NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CCCNC(=N)N)C(=O)NC(CO)C(=O)NCC(=O)N1CCCC1C(=O)O
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1CCCC1C(=O)O)CO)C)NC(=O)C(NC(=O)C(CCCNC(=N)N)N)CCCNC(=N)N
InChI:
InChI=1S/C31H58N14O9/c1-17(24(48)44-21(16-46)26(50)40-15-23(47)45-14-6-10-22(45)29(53)54)41-27(51)19(8-2-3-11-32)43-28(52)20(9-5-13-39-31(36)37)42-25(49)18(33)7-4-12-38-30(34)35/h17-22,46H,2-16,32-33H2,1H3,(H,40,50)(H,41,51)(H,42,49)(H,43,52)(H,44,48)(H,53,54)(H4,34,35,38)(H4,36,37,39)
InChIKey:
QUDAEJXIMBXKMG-UHFFFAOYSA-N

Cite this record

CBID:103846 http://www.chembase.cn/molecule-103846.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[2-(2-{6-amino-2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]hexanamido}propanamido)-3-hydroxypropanamido]acetyl}pyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-{2-[2-(2-{6-amino-2-[2-(2-amino-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]hexanamido}propanamido)-3-hydroxypropanamido]acetyl}pyrrolidine-2-carboxylic acid
Synonyms
Histone-7
Cyclic-AMP dependent protein kinase substrate
ARG-ARG-LYS-ALA-SER-GLY-PRO
Arg-Arg-Lys-Ala-Ser-Gly-Pro-OH
HISTONE H1 PHOSPHORYLATION SITE
CAS Number
65189-70-0
PubChem SID
162090915
PubChem CID
22461943

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22461943 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2170544  H Acceptors 17 
H Donor 15  LogD (pH = 5.5) -16.357357 
LogD (pH = 7.4) -14.254779  Log P -9.306031 
Molar Refractivity 213.1844 cm3 Polarizability 74.88589 Å3
Polar Surface Area 399.18 Å2 Rotatable Bonds 25 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
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Purity
98% expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153051 external link
An enzyme substrate for cyclic AMP dependent protein kinase.
MP Biomedicals - 02159599 external link
Substrate for protein kinase C. The phosphorylation site corresponds to Ser38 in calf thymus histone H1.

REFERENCES

REFERENCES

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  • • Pomerantz, A.M., et al., Proc. Natl. Acad. Sci. USA, 74: 4261, (1977).
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PATENTS

PATENTS

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INTERNET

INTERNET

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