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57773-65-6 molecular structure
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(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide

ChemBase ID: 130510
Molecular Formular: C64H83N17O12
Molecular Mass: 1282.45052
Monoisotopic Mass: 1281.64071118
SMILES and InChIs

SMILES:
c12c(C[C@@H](NC(=O)[C@H](Cc3ccc(cc3)O)NC(=O)[C@@H](NC(=O)[C@H](Cc3c4c([nH]c3)cccc4)NC(=O)[C@H](Cc3c[nH]cn3)NC(=O)[C@H]3NC(=O)CC3)CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)NCC)CCCNC(=N)N)CC(C)C)c[nH]c1cccc2
Canonical SMILES:
CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)CO)CC(C)C)CCCNC(=N)N
InChI:
InChI=1S/C64H83N17O12/c1-4-68-62(92)53-16-10-24-81(53)63(93)46(15-9-23-69-64(65)66)74-56(86)47(25-35(2)3)75-58(88)49(27-37-30-70-43-13-7-5-11-41(37)43)77-57(87)48(26-36-17-19-40(83)20-18-36)76-61(91)52(33-82)80-59(89)50(28-38-31-71-44-14-8-6-12-42(38)44)78-60(90)51(29-39-32-67-34-72-39)79-55(85)45-21-22-54(84)73-45/h5-8,11-14,17-20,30-32,34-35,45-53,70-71,82-83H,4,9-10,15-16,21-29,33H2,1-3H3,(H,67,72)(H,68,92)(H,73,84)(H,74,86)(H,75,88)(H,76,91)(H,77,87)(H,78,90)(H,79,85)(H,80,89)(H4,65,66,69)/t45-,46-,47-,48-,49+,50-,51-,52-,53-/m0/s1
InChIKey:
GJKXGJCSJWBJEZ-XRSSZCMZSA-N

Cite this record

CBID:130510 http://www.chembase.cn/molecule-130510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
IUPAC Traditional name
(2S)-1-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(4-hydroxyphenyl)propanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanamido]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
Brand Name
Ovuplant
Synonyms
Deslorelin
Deslorelin
[des-Gly10, D-Trp6]-LH-RH ethylamide
CAS Number
57773-65-6
MDL Number
MFCD00167401
PubChem SID
162224789
PubChem CID
25074999
25077495
ATC CODE
QH01CA93
Unique Ingredient Identifier
TKG3I66TVE
Wikipedia Title
Deslorelin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L5386 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.489441  H Acceptors 16 
H Donor 17  LogD (pH = 5.5) -4.6005955 
LogD (pH = 7.4) -3.5863442  Log P -1.9002702 
Molar Refractivity 349.2736 cm3 Polarizability 133.11295 Å3
Polar Surface Area 444.83 Å2 Rotatable Bonds 32 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
OK6755000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Admin Routes
implant / Inhalation expand Show data source
Excretion
renal expand Show data source
Pregnancy Category
X (USA) expand Show data source
Gene Information
human ... GNRH1(2796), GNRHR(2798)mouse ... GNRH1(14714), GNRHR(14715)rat ... GNRH1(25194), GNRHR(81668) expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L5386 external link
Amino Acid Sequence
pGlu-His-Trp-Ser-Tyr-D-Trp-Leu-Arg-Pro-NHEt
Biochem/physiol Actions
Long-acting LH-RH agonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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