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Lecirelin

CAT: 0931-TP1434-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1434-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
61012-19-9
Target
GNRH Receptor
Related Pathways
GPCR/G Protein
Bioactivity
Lecirelin is a synthetic GnRH (gonadotropin releasing hormone) analogue which shows a great efficacy in the treatment of bovine ovarian follicular cysts.
Smiles
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(C)(C)C
Molecular Formula
C59H84N16O12
Molecular Weight
1209.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Lecirelin
CAS Number61012-19-9
PubChem CID66577115
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
Molecular FormulaC59H84N16O12
Molecular Weight1209.4
XLogP0.8
Topological Polar Surface Area432
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count14
Rotatable Bond Count31
Heavy Atom Count87
Formal Charge0
Complexity2420
SMILES
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6
InChI
InChI=1S/C59H84N16O12/c1-7-63-55(85)46-15-11-23-75(46)57(87)40(14-10-22-64-58(60)61)68-50(80)41(24-32(2)3)72-56(86)48(59(4,5)6)74-53(83)42(25-33-16-18-36(77)19-17-33)69-54(84)45(30-76)73-51(81)43(26-34-28-65-38-13-9-8-12-37(34)38)70-52(82)44(27-35-29-62-31-66-35)71-49(79)39-20-21-47(78)67-39/h8-9,12-13,16-19,28-29,31-32,39-46,48,65,76-77H,7,10-11,14-15,20-27,30H2,1-6H3,(H,62,66)(H,63,85)(H,67,78)(H,68,80)(H,69,84)(H,70,82)(H,71,79)(H,72,86)(H,73,81)(H,74,83)(H4,60,61,64)/t39-,40-,41-,42-,43-,44-,45-,46-,48-/m0/s1
InChIKey
XJWIEWPGHRSZJM-MGZASHDBSA-N
Chemical Structure
2D Structure
2D structure of Lecirelin
CAS: 61012-19-9
CID: 66577115
Formula: C59H84N16O12
MW: 1209.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1209.4
XLogP30.8
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count14
Rotatable Bond Count31
Exact Mass1208.64546218
Monoisotopic Mass1208.64546218
Topological Polar Surface Area432 Ų
Heavy Atom Count87
Formal Charge0
Complexity2420
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AR-L01285-01Lecirelin
453607-01Lecirelin, TFA Salt discontinued
AR-L06141-01Lecirelin Acetate Salt
MBS5765397Lecirelin acetate (61012-19-9 free base)

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