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72957-38-1 molecular structure
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6-amino-2-[2-(6-amino-2-{[1-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-methylpentanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanamido)-4-methylpentanamido]hexanoic acid

ChemBase ID: 132895
Molecular Formular: C75H126N24O15
Molecular Mass: 1603.95474
Monoisotopic Mass: 1602.98344945
SMILES and InChIs

SMILES:
CCC(C)C(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
Canonical SMILES:
NCCCCC(C(=O)NC(C(=O)NC(C(=O)O)CCCCN)CC(C)C)NC(=O)C1CCCN1C(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N
InChI:
InChI=1S/C75H126N24O15/c1-7-45(6)61(70(111)94-53(25-17-35-87-75(83)84)71(112)99-36-18-26-58(99)69(110)93-50(21-11-13-31-76)64(105)96-56(38-44(4)5)67(108)95-54(72(113)114)22-12-14-32-77)98-65(106)52(24-16-34-86-74(81)82)91-63(104)51(23-15-33-85-73(79)80)92-66(107)55(37-43(2)3)97-68(109)57(40-46-19-9-8-10-20-46)90-60(102)42-88-59(101)41-89-62(103)49(78)39-47-27-29-48(100)30-28-47/h8-10,19-20,27-30,43-45,49-58,61,100H,7,11-18,21-26,31-42,76-78H2,1-6H3,(H,88,101)(H,89,103)(H,90,102)(H,91,104)(H,92,107)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,109)(H,98,106)(H,113,114)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)
InChIKey:
OVVIBUHLQIYUEU-UHFFFAOYSA-N

Cite this record

CBID:132895 http://www.chembase.cn/molecule-132895.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-2-[2-(6-amino-2-{[1-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-methylpentanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanamido)-4-methylpentanamido]hexanoic acid
IUPAC Traditional name
6-amino-2-[2-(6-amino-2-{[1-(2-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-methylpentanamido}-5-carbamimidamidopentanamido)-5-carbamimidamidopentanamido]-3-methylpentanamido}-5-carbamimidamidopentanoyl)pyrrolidin-2-yl]formamido}hexanamido)-4-methylpentanamido]hexanoic acid
Synonyms
Dynorphin A Porcine Fragment 1-13
[D-Arg6]-Dynorphin A Porcine fragment 1-13
CAS Number
72957-38-1
75921-87-8
MDL Number
MFCD00076369
MFCD00076366
PubChem SID
24894260
162227172
24894071
PubChem CID
25081031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25081031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6786067  H Acceptors 27 
H Donor 25  LogD (pH = 5.5) -18.729204 
LogD (pH = 7.4) -16.202692  Log P -8.108618 
Molar Refractivity 453.8319 cm3 Polarizability 164.69804 Å3
Polar Surface Area 661.7 Å2 Rotatable Bonds 54 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
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
-20°C expand Show data source
Gene Information
pig ... PDYN(445529) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Compostion
Peptide content, ~60% expand Show data source
Peptide content, ~70% expand Show data source
Empirical Formula (Hill Notation)
C75H126N24O15 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D9148 external link
Amino Acid Sequence
Tyr-Gly-Gly-Phe-Leu-D-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys
Biochem/physiol Actions
κ opioid receptor agonist; anticonvulsant
Sigma Aldrich - D7017 external link
Amino Acid Sequence
Tyr-Gly-Gly-Phe-Leu-Arg-Arg-Ile-Arg-Pro-Lys-Leu-Lys
Biochem/physiol Actions
Potent, endogenous κ-agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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