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Kisspeptin 234

CAT: 0607-B5489-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-B5489-1Size:1 mg
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Description
A kisspeptin receptor antagonist
CAS Number
1145998-81-7
Product Name Alternative
(S,Z)-N'1-((6S,7Z,9R,10Z,13Z,15S,16Z,19Z,21S,22Z,24S)-9-((1H-indol-3-yl)methyl)-1-amino-15-benzyl-8,11,14,17,20,23-hexahydroxy-6-((Z)-hydroxy(((S)-1-hydroxy-1-imino-3-phenylpropan-2-yl)imino)methyl)-21-(2-hydroxy-2-iminoethyl)-1-imino-25-(1H-indol-3-yl)-2
Field of Research
GPCR G protein Kisspeptin Receptor
Purity
0.9944
Form
White lyophilised solid
Solubility
insoluble in DMSO; insoluble in EtOH; ≥4.44 mg/mL in H2O with ultrasonic
Smiles
C[C@](/N=C(O)/C)([H])/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/C/C(O)=N/[C@@](/C(O)=N/C/C(O)=N/[C@](/C(O)=N/[C@@](/C(O)=N/[C@@](C(O)=N)([H])CC1=CC=CC=C1)([H])CCCNC(N)=N)([H])CC2=CNC3=CC=CC=C23)([H])CC4=CC=CC=C4)([H])CC(O)=N)([H])CC5=CNC6=CC=CC=C56
Molecular Formula
C63H78N18O13
Molecular Weight
1295.42
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Kisspeptin 234
CAS Number1145998-81-7
PubChem CID90488890
IUPAC Name(2S)-2-[[(2R)-2-acetamidopropanoyl]amino]-N-[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Molecular FormulaC63H78N18O13
Molecular Weight1295.4
XLogP-1.4
Topological Polar Surface Area514
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count14
Rotatable Bond Count37
Heavy Atom Count94
Formal Charge0
Complexity2670
SMILES
C[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N)NC(=O)C
InChI
InChI=1S/C63H78N18O13/c1-34(74-35(2)82)56(88)79-50(29-52(65)84)62(94)80-48(27-39-31-71-43-21-12-10-19-41(39)43)61(93)81-49(28-51(64)83)58(90)73-32-53(85)75-46(25-37-16-7-4-8-17-37)57(89)72-33-54(86)76-47(26-38-30-70-42-20-11-9-18-40(38)42)60(92)77-44(22-13-23-69-63(67)68)59(91)78-45(55(66)87)24-36-14-5-3-6-15-36/h3-12,14-21,30-31,34,44-50,70-71H,13,22-29,32-33H2,1-2H3,(H2,64,83)(H2,65,84)(H2,66,87)(H,72,89)(H,73,90)(H,74,82)(H,75,85)(H,76,86)(H,77,92)(H,78,91)(H,79,88)(H,80,94)(H,81,93)(H4,67,68,69)/t34-,44+,45+,46+,47-,48+,49+,50+/m1/s1
InChIKey
IUPKBWSKNCAQJQ-JYYYXURSSA-N
Chemical Structure
2D Structure
2D structure of Kisspeptin 234
CAS: 1145998-81-7
CID: 90488890
Formula: C63H78N18O13
MW: 1295.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1295.4
XLogP3-1.4
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count14
Rotatable Bond Count37
Exact Mass1294.59957461
Monoisotopic Mass1294.59957461
Topological Polar Surface Area514 Ų
Heavy Atom Count94
Formal Charge0
Complexity2670
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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