Home > Compound List > Compound details
159992-07-1 molecular structure
click picture or here to close

(2S)-2-[(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)-3-phenylpropanamido]-3-phenylpropanoic acid

ChemBase ID: 153197
Molecular Formular: C37H40N4O5
Molecular Mass: 620.7373
Monoisotopic Mass: 620.2998704
SMILES and InChIs

SMILES:
c1ccc(cc1)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@H](Cc1ccc(cc1)O)N
Canonical SMILES:
Oc1ccc(cc1)C[C@@H](C(=O)N1Cc2ccccc2C[C@H]1CN[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)N
InChI:
InChI=1S/C37H40N4O5/c38-32(19-27-15-17-31(42)18-16-27)36(44)41-24-29-14-8-7-13-28(29)22-30(41)23-39-33(20-25-9-3-1-4-10-25)35(43)40-34(37(45)46)21-26-11-5-2-6-12-26/h1-18,30,32-34,39,42H,19-24,38H2,(H,40,43)(H,45,46)/t30-,32-,33-,34-/m0/s1
InChIKey:
RPKMHCAOERKVEC-DYTOPAQESA-N

Cite this record

CBID:153197 http://www.chembase.cn/molecule-153197.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}amino)-3-phenylpropanamido]-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-[(2S)-2-({[(3S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]methyl}amino)-3-phenylpropanamido]-3-phenylpropanoic acid
Synonyms
H-Tyr-Tic(CH2NH)-Phe-Phe-OH
TIPP-Ψ
CAS Number
159992-07-1
MDL Number
MFCD05662322
PubChem SID
162247336
PubChem CID
5311481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T7075 external link Add to cart Please log in.
Data Source Data ID
PubChem 5311481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5855355  H Acceptors
H Donor LogD (pH = 5.5) 0.07524637 
LogD (pH = 7.4) 1.7654693  Log P 2.018048 
Molar Refractivity 176.1435 cm3 Polarizability 68.90318 Å3
Polar Surface Area 144.99 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white solid expand Show data source
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
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Mol. Weight
mol wt (mass spec confirms mol. wt.) expand Show data source
Empirical Formula (Hill Notation)
C37H40N4O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T7075 external link
Biochem/physiol Actions
Selective δ-opioid receptor antagonist.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle