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118850-71-8 molecular structure
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3-[2-(2-{6-amino-2-[6-amino-2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido}-4-(methylsulfanyl)butanamido)hexanamido]hexanamido}-3-methylbutanamido)-4-methylpentanamido]-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid

ChemBase ID: 133830
Molecular Formular: C45H82N12O14S2
Molecular Mass: 1079.33458
Monoisotopic Mass: 1078.55148736
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCSC)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CO)CC(=O)O)CC(C)C)C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(CCSC)N)CCC(=O)N)CCSC)CCCCN
InChI:
InChI=1S/C45H82N12O14S2/c1-24(2)21-31(42(67)54-32(22-35(60)61)43(68)56-33(23-58)45(70)71)55-44(69)36(25(3)4)57-41(66)28(12-8-10-18-47)52-38(63)27(11-7-9-17-46)51-40(65)30(16-20-73-6)53-39(64)29(13-14-34(49)59)50-37(62)26(48)15-19-72-5/h24-33,36,58H,7-23,46-48H2,1-6H3,(H2,49,59)(H,50,62)(H,51,65)(H,52,63)(H,53,64)(H,54,67)(H,55,69)(H,56,68)(H,57,66)(H,60,61)(H,70,71)
InChIKey:
XVZUZGWPOCVGGZ-UHFFFAOYSA-N

Cite this record

CBID:133830 http://www.chembase.cn/molecule-133830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(2-{6-amino-2-[6-amino-2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido}-4-(methylsulfanyl)butanamido)hexanamido]hexanamido}-3-methylbutanamido)-4-methylpentanamido]-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid
IUPAC Traditional name
3-[2-(2-{6-amino-2-[6-amino-2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-carbamoylbutanamido}-4-(methylsulfanyl)butanamido)hexanamido]hexanamido}-3-methylbutanamido)-4-methylpentanamido]-3-[(1-carboxy-2-hydroxyethyl)carbamoyl]propanoic acid
Synonyms
Anti-inflammatory peptide 1
Met-Gln-Met-Lys-Lys-Val-Leu-Asp-Ser
Antiflammin-1
CAS Number
118850-71-8
MDL Number
MFCD00076844
PubChem SID
162228107
PubChem CID
4682391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M7782 external link Add to cart Please log in.
Data Source Data ID
PubChem 4682391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.892487  H Acceptors 17 
H Donor 15  LogD (pH = 5.5) -11.541194 
LogD (pH = 7.4) -9.848027  Log P -9.160416 
Molar Refractivity 270.5392 cm3 Polarizability 107.1836 Å3
Polar Surface Area 448.78 Å2 Rotatable Bonds 40 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information 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
Compostion
Peptide content, ~70% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M7782 external link
Biochem/physiol Actions
Inhibits synthesis of platelet activating factor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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