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80180-62-7 molecular structure
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N-[1-(benzylcarbamoyl)-2-phenylethyl]-2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamide

ChemBase ID: 132691
Molecular Formular: C28H38N4O4S
Molecular Mass: 526.69072
Monoisotopic Mass: 526.26137672
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)NCc1ccccc1)NC(=O)C(CCSC)NC=O
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)NCc1ccccc1)Cc1ccccc1)CC(C)C)NC=O
InChI:
InChI=1S/C28H38N4O4S/c1-20(2)16-24(31-27(35)23(30-19-33)14-15-37-3)28(36)32-25(17-21-10-6-4-7-11-21)26(34)29-18-22-12-8-5-9-13-22/h4-13,19-20,23-25H,14-18H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)(H,32,36)
InChIKey:
SYWWPBYRTBWRKE-UHFFFAOYSA-N

Cite this record

CBID:132691 http://www.chembase.cn/molecule-132691.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(benzylcarbamoyl)-2-phenylethyl]-2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamide
IUPAC Traditional name
N-[1-(benzylcarbamoyl)-2-phenylethyl]-2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamide
Synonyms
N-Formyl-Met-Leu-Phe benzylamide
CAS Number
80180-62-7
MDL Number
MFCD00057573
PubChem SID
24895002
162226968
PubChem CID
5060088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F9758 external link Add to cart Please log in.
Data Source Data ID
PubChem 5060088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.200224  H Acceptors
H Donor LogD (pH = 5.5) 2.8214698 
LogD (pH = 7.4) 2.821464  Log P 2.82147 
Molar Refractivity 146.7582 cm3 Polarizability 57.28356 Å3
Polar Surface Area 116.4 Å2 Rotatable Bonds 15 
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
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - F9758 external link
Amino Acid Sequence
Nform-Met-Leu-Phe-BzlA
Biochem/physiol Actions
A potent chemotactic peptide

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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