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152050-35-6 molecular structure
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N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}-2-(pyrrolidin-2-ylformamido)pentanediamide

ChemBase ID: 155273
Molecular Formular: C25H39N9O5
Molecular Mass: 545.63446
Monoisotopic Mass: 545.30741539
SMILES and InChIs

SMILES:
c1ccc(cc1)CC(C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C1CCCN1
Canonical SMILES:
NC(=N)NCCCC(C(=O)NC(C(=O)N)Cc1ccccc1)NC(=O)C(NC(=O)C1CCCN1)CCC(=O)N
InChI:
InChI=1S/C25H39N9O5/c26-20(35)11-10-18(33-22(37)16-8-4-12-30-16)24(39)32-17(9-5-13-31-25(28)29)23(38)34-19(21(27)36)14-15-6-2-1-3-7-15/h1-3,6-7,16-19,30H,4-5,8-14H2,(H2,26,35)(H2,27,36)(H,32,39)(H,33,37)(H,34,38)(H4,28,29,31)
InChIKey:
VVKYIUFJEDANQO-UHFFFAOYSA-N

Cite this record

CBID:155273 http://www.chembase.cn/molecule-155273.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}-2-(pyrrolidin-2-ylformamido)pentanediamide
IUPAC Traditional name
N-{4-carbamimidamido-1-[(1-carbamoyl-2-phenylethyl)carbamoyl]butyl}-2-(pyrrolidin-2-ylformamido)pentanediamide
Synonyms
Pro-Gln-Arg-Phe amide trifluoroacetate salt
CAS Number
152050-35-6
MDL Number
MFCD00674919
PubChem SID
24898085
162249411
PubChem CID
3382578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P0208 external link Add to cart Please log in.
Data Source Data ID
PubChem 3382578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.092949  H Acceptors
H Donor LogD (pH = 5.5) -8.516083 
LogD (pH = 7.4) -7.4164596  Log P -3.3825686 
Molar Refractivity 152.4361 cm3 Polarizability 55.269936 Å3
Polar Surface Area 247.41 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Empirical Formula (Hill Notation)
C25H39N9O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P0208 external link
Biochem/physiol Actions
Morphine-modulating peptide

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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