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88377-68-8 molecular structure
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(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-methylpropyl]pentanamide

ChemBase ID: 131562
Molecular Formular: C44H69N15O9S
Molecular Mass: 984.17876
Monoisotopic Mass: 983.51233986
SMILES and InChIs

SMILES:
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Canonical SMILES:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
InChI:
InChI=1S/C44H69N15O9S/c1-25(2)36(37(46)63)59-41(67)31(12-8-19-52-44(49)50)57-39(65)30(11-7-18-51-43(47)48)56-40(66)32(17-20-69-3)58-42(68)33(22-26-9-5-4-6-10-26)55-35(62)24-53-34(61)23-54-38(64)29(45)21-27-13-15-28(60)16-14-27/h4-6,9-10,13-16,25,29-33,36,60H,7-8,11-12,17-24,45H2,1-3H3,(H2,46,63)(H,53,61)(H,54,64)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,67)(H4,47,48,51)(H4,49,50,52)/t29-,30-,31-,32-,33-,36-/m0/s1
InChIKey:
XJOQRTJDYAHKPY-MWSMAVIUSA-N

Cite this record

CBID:131562 http://www.chembase.cn/molecule-131562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-methylpropyl]pentanamide
IUPAC Traditional name
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido]-5-carbamimidamido-N-[(1S)-1-carbamoyl-2-methylpropyl]pentanamide
Synonyms
Metorphamide
Tyr-Gly-Gly-Phe-Met-Arg-Arg-Val amide
Adrenorphin amide
CAS Number
88377-68-8
MDL Number
MFCD00065523
PubChem SID
162225840
PubChem CID
10033920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T8281 external link Add to cart Please log in.
Data Source Data ID
PubChem 10033920 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.506548  H Acceptors 16 
H Donor 16  LogD (pH = 5.5) -10.550326 
LogD (pH = 7.4) -8.595539  Log P -4.4616737 
Molar Refractivity 278.5683 cm3 Polarizability 99.90034 Å3
Polar Surface Area 416.84 Å2 Rotatable Bonds 31 
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 - T8281 external link
Biochem/physiol Actions
Opioid octapeptide from bovine brain with high affinity for μ receptors

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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