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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
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ChemBase ID:
133830
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Molecular Formular:
C45H82N12O14S2
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Molecular Mass:
1079.33458
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Monoisotopic Mass:
1078.55148736
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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
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Cite this record
CBID:133830 http://www.chembase.cn/molecule-133830.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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Anti-inflammatory peptide 1
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Met-Gln-Met-Lys-Lys-Val-Leu-Asp-Ser
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Antiflammin-1
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.892487
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H Acceptors
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17
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H Donor
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15
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LogD (pH = 5.5)
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-11.541194
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LogD (pH = 7.4)
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-9.848027
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Log P
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-9.160416
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Molar Refractivity
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270.5392 cm3
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Polarizability
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107.1836 Å3
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Polar Surface Area
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448.78 Å2
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Rotatable Bonds
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40
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
M7782
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Biochem/physiol Actions Inhibits synthesis of platelet activating factor. |
PATENTS
PATENTS
PubChem Patent
Google Patent