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77259-54-2 molecular structure
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(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-carbamimidamidopentanoic acid

ChemBase ID: 131551
Molecular Formular: C52H84N18O11
Molecular Mass: 1137.33736
Monoisotopic Mass: 1136.6566956
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)C
InChI:
InChI=1S/C52H84N18O11/c1-5-30(4)42(48(79)68-37(49(80)81)16-11-23-62-52(58)59)70-45(76)36(15-10-22-61-51(56)57)66-44(75)35(14-9-21-60-50(54)55)67-46(77)38(24-29(2)3)69-47(78)39(26-31-12-7-6-8-13-31)65-41(73)28-63-40(72)27-64-43(74)34(53)25-32-17-19-33(71)20-18-32/h6-8,12-13,17-20,29-30,34-39,42,71H,5,9-11,14-16,21-28,53H2,1-4H3,(H,63,72)(H,64,74)(H,65,73)(H,66,75)(H,67,77)(H,68,79)(H,69,78)(H,70,76)(H,80,81)(H4,54,55,60)(H4,56,57,61)(H4,58,59,62)/t30-,34-,35-,36-,37-,38-,39-,42-/m0/s1
InChIKey:
CZWWJMLXKYUVTQ-VCZUSBFASA-N

Cite this record

CBID:131551 http://www.chembase.cn/molecule-131551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-carbamimidamidopentanoic acid
IUPAC Traditional name
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanamido]-5-carbamimidamidopentanoic acid
Synonyms
Dynorphin A Porcine Fragment 1-9
CAS Number
77259-54-2
MDL Number
MFCD00076360
PubChem SID
162225829
PubChem CID
3081578

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D4036 external link Add to cart Please log in.
Data Source Data ID
PubChem 3081578 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5668552  H Acceptors 21 
H Donor 20  LogD (pH = 5.5) -11.796928 
LogD (pH = 7.4) -10.11232  Log P -7.230156 
Molar Refractivity 328.6552 cm3 Polarizability 115.14514 Å3
Polar Surface Area 502.05 Å2 Rotatable Bonds 37 
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
pig ... PDYN(445529) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D4036 external link
Amino Acid Sequence
Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg
Biochem/physiol Actions
Potent κ-agonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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