Home > Compound List > Compound details
914454-03-8 molecular structure
click picture or here to close

(3S)-3-{[(2S,5S)-5-{2-[(1S)-1-{[(4S,7S)-7-{2-[(1S)-5-amino-1-{[(1R)-1-[({[(4S)-8-amino-1-{2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazin-1-yl}-2,3-dioxooctan-4-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}pentyl]hydrazin-1-yl}-1-carbamimidamido-8-hydroxy-5,6-dioxooctan-4-yl]carbamoyl}-3-methylbutyl]hydrazin-1-yl}-1-(4-hydroxyphenyl)-7-(methylsulfanyl)-3,4-dioxoheptan-2-yl]carbamoyl}-3-[(2R)-2-[(2R)-2-[(2S,3R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2R)-2-hydrazinyl-3-sulfanylpropanamido]hexanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]propanoic acid; acetic acid

ChemBase ID: 179576
Molecular Formular: C99H174N34O32S5
Molecular Mass: 2512.97446
Monoisotopic Mass: 2511.16369458
SMILES and InChIs

SMILES:
CC(=O)[C@H](CCCCN)NNCC(=O)C(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NN[C@@H](CO)C(=O)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NN[C@@H](CCSC)C(=O)C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NN.CC(=O)O
Canonical SMILES:
CC(=O)O.NCCCC[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)C(=O)CNN[C@H](C(=O)C)CCCCN)CCCCN)C)NN[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NN[C@H](C(=O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NN)CCCCN)CO)CCCNC(=N)N)CS)CO)CS)CS)CC(=O)O)Cc1ccc(cc1)O)CCSC)CCCNC(=N)N)CO
InChI:
InChI=1S/C97H170N34O30S5.C2H4O2/c1-49(2)35-64(89(155)116-57(21-15-32-107-96(102)103)79(145)82(148)65(42-132)131-129-61(20-10-14-31-101)87(153)113-50(3)83(149)109-39-73(139)114-56(18-8-12-29-99)78(144)72(138)38-112-127-55(51(4)135)17-7-11-28-98)130-128-58(27-34-166-6)80(146)81(147)62(36-53-23-25-54(137)26-24-53)119-88(154)63(37-76(142)143)120-91(157)68(45-162)123-93(159)70(47-164)124-95(161)77(52(5)136)125-75(141)41-111-85(151)66(43-133)121-92(158)69(46-163)122-86(152)60(22-16-33-108-97(104)105)118-90(156)67(44-134)115-74(140)40-110-84(150)59(19-9-13-30-100)117-94(160)71(48-165)126-106;1-2(3)4/h23-26,49-50,52,55-71,77,112,126-134,136-137,162-165H,7-22,27-48,98-101,106H2,1-6H3,(H,109,149)(H,110,150)(H,111,151)(H,113,153)(H,114,139)(H,115,140)(H,116,155)(H,117,160)(H,118,156)(H,119,154)(H,120,157)(H,121,158)(H,122,152)(H,123,159)(H,124,161)(H,125,141)(H,142,143)(H4,102,103,107)(H4,104,105,108);1H3,(H,3,4)/t50-,52-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,77+;/m1./s1
InChIKey:
WNGOUDAVOVYOAS-YYNFDCHVSA-N

Cite this record

CBID:179576 http://www.chembase.cn/molecule-179576.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(2S,5S)-5-{2-[(1S)-1-{[(4S,7S)-7-{2-[(1S)-5-amino-1-{[(1R)-1-[({[(4S)-8-amino-1-{2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazin-1-yl}-2,3-dioxooctan-4-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}pentyl]hydrazin-1-yl}-1-carbamimidamido-8-hydroxy-5,6-dioxooctan-4-yl]carbamoyl}-3-methylbutyl]hydrazin-1-yl}-1-(4-hydroxyphenyl)-7-(methylsulfanyl)-3,4-dioxoheptan-2-yl]carbamoyl}-3-[(2R)-2-[(2R)-2-[(2S,3R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2R)-2-hydrazinyl-3-sulfanylpropanamido]hexanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]propanoic acid; acetic acid
IUPAC Traditional name
(3S)-3-{[(2S,5S)-5-{2-[(1S)-1-{[(4S,7S)-7-{2-[(1S)-5-amino-1-{[(1R)-1-[({[(4S)-8-amino-1-{2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazin-1-yl}-2,3-dioxooctan-4-yl]carbamoyl}methyl)carbamoyl]ethyl]carbamoyl}pentyl]hydrazin-1-yl}-1-carbamimidamido-8-hydroxy-5,6-dioxooctan-4-yl]carbamoyl}-3-methylbutyl]hydrazin-1-yl}-1-(4-hydroxyphenyl)-7-(methylsulfanyl)-3,4-dioxoheptan-2-yl]carbamoyl}-3-[(2R)-2-[(2R)-2-[(2S,3R)-2-{2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2R)-2-hydrazinyl-3-sulfanylpropanamido]hexanamido]acetamido}-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]propanoic acid; acetic acid
Synonyms
ω-Conotoxin M VIIA Acetate
ω-Conopeptide MVIIA Acetate
Prialt Acetate
SNX 111
Ziconotide Polyacetate
CAS Number
914454-03-8
PubChem SID
164235486
PubChem CID
71752995

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC Z385000 external link Add to cart
PubChem 71752995 external link
Data Source Data ID Price
TRC
Z385000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752995 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4023044  H Acceptors 48 
H Donor 44  LogD (pH = 5.5) -29.742926 
LogD (pH = 7.4) -27.310797  Log P -15.519354 
Molar Refractivity 708.7057 cm3 Polarizability 241.03838 Å3
Polar Surface Area 1061.65 Å2 Rotatable Bonds 93 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - Z385000 external link
Α selective antagonist of N-type voltage sensitive calcium channels (VSCC). Blocks neurotransmitter release by preventing depolarization-induced calcium influx. Used as a ligand for binding studies of voltage sensitive calcium channels. Analgesic; neuropr

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Olivera, B.M., et al.: Biochemistry, 26, 2086 (1987)
  • • Barksdale, C.M., et al.: J. Clin. Ligand Assay, 19, 229 (1987)
  • • McGuire, D., et al.: J. Cardiovasc. Pharmacol., 30, 400 (1987)
  • • Staats, P.S., et al.: J. Am. Med. Assoc., 291, 63 (1987)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle