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118476-87-2 molecular structure
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2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide

ChemBase ID: 133817
Molecular Formular: C30H35N5O5
Molecular Mass: 545.6294
Monoisotopic Mass: 545.26381925
SMILES and InChIs

SMILES:
CC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)N
Canonical SMILES:
Oc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1ccccc1)C)N
InChI:
InChI=1S/C30H35N5O5/c1-19(33-29(39)24(31)16-22-12-14-23(36)15-13-22)28(38)35-26(18-21-10-6-3-7-11-21)30(40)34-25(27(32)37)17-20-8-4-2-5-9-20/h2-15,19,24-26,36H,16-18,31H2,1H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,38)
InChIKey:
MVUYXNQARFGHMJ-UHFFFAOYSA-N

Cite this record

CBID:133817 http://www.chembase.cn/molecule-133817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
IUPAC Traditional name
2-amino-N-[1-({1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]-3-(4-hydroxyphenyl)propanamide
Synonyms
TAPP
Tyr-D-Ala-Phe-Phe-NH2
[Phe4]-Dermorphin fragment 1-4 amide
CAS Number
118476-87-2
MDL Number
MFCD00214278
PubChem SID
24894306
162228094
PubChem CID
4584008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D9549 external link Add to cart Please log in.
Data Source Data ID
PubChem 4584008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.509919  H Acceptors
H Donor LogD (pH = 5.5) -0.5020618 
LogD (pH = 7.4) 1.1687475  Log P 1.530024 
Molar Refractivity 150.0496 cm3 Polarizability 58.58666 Å3
Polar Surface Area 176.64 Å2 Rotatable Bonds 13 
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
human ... OPRD1(4985), OPRK1(4986), OPRM1(4988) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D9549 external link
Biochem/physiol Actions
Selective μ opiate receptor agonist; lipophilic peptide that appears to cross the blood-brain barrier.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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