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GR 231118

CAT: 0607-B6760-.5Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0607-B6760-.5Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
neuropeptide Y (NPY) Y1 receptor antagonist
CAS Number
158859-98-4
Product Name Alternative
(6S,9Z,12Z,13Z,14aS,20S,23Z,26Z,27Z,28aS)-6,20-bis((Z)-((2S,3S)-2-amino-1-hydroxy-3-methylpentylidene)amino)-N'12,N'26-bis((6S,7Z,9S,10Z,12S,13Z,15S)-1-amino-12-(3-guanidinopropyl)-8,11,14-trihydroxy-6-((Z)-hydroxy(((S)-1-hydroxy-3-(4-hydroxyphenyl)-1-imi
Field of Research
GPCR G protein NPY Receptors
Form
White lyophilised solid
Smiles
CC[C@]([C@@](N)([H])/C(O)=N/[C@@](C1=O)([H])CC/C(O)=N/CC(/N=C(O)/[C@]2([H])CCCN2C([C@](/N=C(O)/[C@](N)([H])[C@@](CC)([H])C)([H])CC/C(O)=N/CC(/N=C(O)/[C@]3([H])CCCN31)([H])/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](/C(O)=N/[C@@](C(O)=N)([H])CC
Molecular Formula
C110H170N34O24
Molecular Weight
2352.77
Shipping Conditions
Blue ice
Storage Conditions
Desiccate at -20°C.

Chemical Information

H-Ile-Glu(1)-Pro-DL-Dap(2)-Tyr-Arg-Leu-Arg-Tyr-NH2.H-Ile-Glu(2)-Pro-DL-Dap(1)-Tyr-Arg-Leu-Arg-Tyr-NH2
CAS Number158859-98-4
PubChem CID24868178
IUPAC Name(3S,12S,18S,27S)-9-N,24-N-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,18-bis[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2,6,11,17,21,26-hexaoxo-1,7,10,16,22,25-hexazatricyclo[25.3.0.012,16]triacontane-9,24-dicarboxamide
Molecular FormulaC110H170N34O24
Molecular Weight2352.7
XLogP-2
Topological Polar Surface Area973
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count30
Rotatable Bond Count62
Heavy Atom Count168
Formal Charge0
Complexity4870
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H]1CCC(=O)NCC(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)NCC(NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H](CC6=CC=C(C=C6)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N)N
InChI
InChI=1S/C110H170N34O24/c1-9-59(7)87(111)103(165)133-73-39-41-85(149)127-55-81(99(161)139-79(53-63-27-35-67(147)36-28-63)97(159)131-71(19-13-45-125-109(119)120)93(155)137-77(49-57(3)4)95(157)129-69(17-11-43-123-107(115)116)91(153)135-75(89(113)151)51-61-23-31-65(145)32-24-61)142-102(164)84-22-16-48-144(84)106(168)74(134-104(166)88(112)60(8)10-2)40-42-86(150)128-56-82(141-101(163)83-21-15-47-143(83)105(73)167)100(162)140-80(54-64-29-37-68(148)38-30-64)98(160)132-72(20-14-46-126-110(121)122)94(156)138-78(50-58(5)6)96(158)130-70(18-12-44-124-108(117)118)92(154)136-76(90(114)152)52-62-25-33-66(146)34-26-62/h23-38,57-60,69-84,87-88,145-148H,9-22,39-56,111-112H2,1-8H3,(H2,113,151)(H2,114,152)(H,127,149)(H,128,150)(H,129,157)(H,130,158)(H,131,159)(H,132,160)(H,133,165)(H,134,166)(H,135,153)(H,136,154)(H,137,155)(H,138,156)(H,139,161)(H,140,162)(H,141,163)(H,142,164)(H4,115,116,123)(H4,117,118,124)(H4,119,120,125)(H4,121,122,126)/t59-,60-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81?,82?,83-,84-,87-,88-/m0/s1
InChIKey
RJRBRCCJETZJLT-GSICZYLSSA-N
Chemical Structure
2D Structure
2D structure of H-Ile-Glu(1)-Pro-DL-Dap(2)-Tyr-Arg-Leu-Arg-Tyr-NH2.H-Ile-Glu(2)-Pro-DL-Dap(1)-Tyr-Arg-Leu-Arg-Tyr-NH2
CAS: 158859-98-4
CID: 24868178
Formula: C110H170N34O24
MW: 2352.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2352.7
XLogP3-2
Hydrogen Bond Donor Count36
Hydrogen Bond Acceptor Count30
Rotatable Bond Count62
Exact Mass2352.3160773
Monoisotopic Mass2351.3127224
Topological Polar Surface Area973 Ų
Heavy Atom Count168
Formal Charge0
Complexity4870
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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