Home > Compound List > Compound details
88373-72-2 molecular structure
click picture or here to close

(4R,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

ChemBase ID: 131256
Molecular Formular: C30H39N5O7S2
Molecular Mass: 645.78996
Monoisotopic Mass: 645.22909061
SMILES and InChIs

SMILES:
CC1([C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(SS1)(C)C)C(=O)O)Cc1ccccc1)NC(=O)[C@H](Cc1ccc(cc1)O)N)C
Canonical SMILES:
O=C1CNC(=O)[C@H](NC(=O)[C@H](Cc2ccc(cc2)O)N)C(C)(C)SSC([C@H](NC(=O)[C@@H](N1)Cc1ccccc1)C(=O)O)(C)C
InChI:
InChI=1S/C30H39N5O7S2/c1-29(2)23(34-25(38)20(31)14-18-10-12-19(36)13-11-18)27(40)32-16-22(37)33-21(15-17-8-6-5-7-9-17)26(39)35-24(28(41)42)30(3,4)44-43-29/h5-13,20-21,23-24,36H,14-16,31H2,1-4H3,(H,32,40)(H,33,37)(H,34,38)(H,35,39)(H,41,42)/t20-,21-,23-,24+/m0/s1
InChIKey:
MCMMCRYPQBNCPH-HIGZBPRKSA-N

Cite this record

CBID:131256 http://www.chembase.cn/molecule-131256.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
IUPAC Traditional name
(4R,7S,13S)-13-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
Synonyms
DPLPE
[D-Pen2, Pen5]-Enkephalin
CAS Number
88373-72-2
MDL Number
MFCD00076431
PubChem SID
162225534
PubChem CID
10439185

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E2260 external link Add to cart Please log in.
Data Source Data ID
PubChem 10439185 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3853018  H Acceptors
H Donor LogD (pH = 5.5) -1.0157453 
LogD (pH = 7.4) -1.1687614  Log P -1.0190731 
Molar Refractivity 168.0711 cm3 Polarizability 66.06673 Å3
Polar Surface Area 199.95 Å2 Rotatable Bonds
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
Compostion
Peptide content, ~75% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E2260 external link
Amino Acid Sequence
Tyr-D-Pen-Gly-Phe-Pen [Disulfide Bridge: 2-5]
Biochem/physiol Actions
Selective δ opioid receptor agonist.

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