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136132-68-8 molecular structure
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2-{2-[6-amino-2-(2-{2-[2-(2-{[1-(2-{6-amino-2-[(5-oxopyrrolidin-2-yl)formamido]hexanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}-4-methylpentanoic acid

ChemBase ID: 133465
Molecular Formular: C60H100N20O17
Molecular Mass: 1373.5598
Monoisotopic Mass: 1372.75753184
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C1CCC(=O)N1
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCCCN)CCCNC(=N)N)CO)CCC(=O)N)CCCNC(=N)N)CO
InChI:
InChI=1S/C60H100N20O17/c1-32(2)28-42(58(96)97)77-53(91)41(29-33-15-17-34(83)18-16-33)76-49(87)36(11-4-6-24-62)73-54(92)43(30-81)78-50(88)37(12-7-25-68-59(64)65)72-52(90)39(19-21-46(63)84)74-55(93)44(31-82)79-56(94)45-14-9-27-80(45)57(95)40(13-8-26-69-60(66)67)75-48(86)35(10-3-5-23-61)71-51(89)38-20-22-47(85)70-38/h15-18,32,35-45,81-83H,3-14,19-31,61-62H2,1-2H3,(H2,63,84)(H,70,85)(H,71,89)(H,72,90)(H,73,92)(H,74,93)(H,75,86)(H,76,87)(H,77,91)(H,78,88)(H,79,94)(H,96,97)(H4,64,65,68)(H4,66,67,69)
InChIKey:
RCRPGVVPXJBQFQ-UHFFFAOYSA-N

Cite this record

CBID:133465 http://www.chembase.cn/molecule-133465.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[6-amino-2-(2-{2-[2-(2-{[1-(2-{6-amino-2-[(5-oxopyrrolidin-2-yl)formamido]hexanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}-4-methylpentanoic acid
IUPAC Traditional name
2-{2-[6-amino-2-(2-{2-[2-(2-{[1-(2-{6-amino-2-[(5-oxopyrrolidin-2-yl)formamido]hexanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanamido}-3-hydroxypropanamido)hexanamido]-3-(4-hydroxyphenyl)propanamido}-4-methylpentanoic acid
Synonyms
pGlu-Lys-Arg-Pro-Ser-Gln-Arg-Ser-Lys-Tyr-Leu
[pGlu4]-Myelin basic protein fragment 4-14
CAS Number
136132-68-8
MDL Number
MFCD00133754
PubChem SID
24898284
162227742
PubChem CID
3306138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P2186 external link Add to cart Please log in.
Data Source Data ID
PubChem 3306138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.443172  H Acceptors 25 
H Donor 23  LogD (pH = 5.5) -18.82497 
LogD (pH = 7.4) -17.97847  Log P -12.61084 
Molar Refractivity 366.2004 cm3 Polarizability 134.75742 Å3
Polar Surface Area 628.23 Å2 Rotatable Bonds 45 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Gene Information
mouse ... Mbp(17196) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P2186 external link
Amino Acid Sequence
Glp-Lys-Arg-Pro-Ser-Gln-Arg-Ser-Lys-Tyr-Leu
Biochem/physiol Actions
Specific substrate for protein kinase C.
Substrates
Specific substrate for protein kinase C

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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