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119975-64-3 molecular structure
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3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid

ChemBase ID: 130997
Molecular Formular: C44H62N10O10S2
Molecular Mass: 955.15408
Monoisotopic Mass: 954.40918023
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1)NC(=O)C(CCSC)NC(=O)C(Cc1ccc(cc1)O)N
Canonical SMILES:
CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)CCSC)CC(C)C)Cc1[nH]cnc1)Cc1ccccc1)NC(=O)C(Cc1ccc(cc1)O)N
InChI:
InChI=1S/C44H62N10O10S2/c1-25(2)18-34(42(62)50-32(15-17-66-4)40(60)51-33(38(46)58)22-37(56)57)52-44(64)36(21-28-23-47-24-48-28)54-43(63)35(20-26-8-6-5-7-9-26)53-41(61)31(14-16-65-3)49-39(59)30(45)19-27-10-12-29(55)13-11-27/h5-13,23-25,30-36,55H,14-22,45H2,1-4H3,(H2,46,58)(H,47,48)(H,49,59)(H,50,62)(H,51,60)(H,52,64)(H,53,61)(H,54,63)(H,56,57)
InChIKey:
BHSURCCZOBVHJJ-UHFFFAOYSA-N

Cite this record

CBID:130997 http://www.chembase.cn/molecule-130997.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid
IUPAC Traditional name
3-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-4-(methylsulfanyl)butanamido}-3-phenylpropanamido)-3-(3H-imidazol-4-yl)propanamido]-4-methylpentanamido}-4-(methylsulfanyl)butanamido)-3-carbamoylpropanoic acid
Synonyms
Dermenkephalin
CAS Number
119975-64-3
PubChem SID
162225275
PubChem CID
11766423

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D2289 external link Add to cart Please log in.
Data Source Data ID
PubChem 11766423 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6126752  H Acceptors 12 
H Donor 11  LogD (pH = 5.5) -3.0644054 
LogD (pH = 7.4) -2.3754408  Log P -2.378665 
Molar Refractivity 248.7709 cm3 Polarizability 97.11391 Å3
Polar Surface Area 329.92 Å2 Rotatable Bonds 29 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D2289 external link
Amino Acid Sequence
Tyr-D-Met-Phe-His-Leu-Met-Asp-NH2
Biochem/physiol Actions
Opioid peptide with selective affinity for δ-receptors

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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