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BigLEN (mouse)

CAT: 0931-TP2073Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2073Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
501036-69-7
Target
GPCR
Related Pathways
Endocrinology/Hormones, GPCR/G Protein
Bioactivity
GPR171 agonist. ProSAAS-derived neuropeptide. Regulates food intake in mice. Inhibits the release of glutamate onto parvocellular neurons of the paraventricular nucleus in a process dependent upon activation of postsynaptic G proteins.
Smiles
C(=O)([C@H]1N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)[C@H]2N(C([C@@H](NC([C@@H](NC(=O)[C@H]3N(C([C@@H](NC(=O)[C@H]4N(C([C@@H](NC([C@@H](NC([C@H](CC(C)C)N)=O)CCC(O)=O)=O)CC(N)=O)=O)CCC4)CO)=O)CCC3)CCC(N)=O)=O)C)=O)CCC2)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CC(C)C)=O)CC(C)C)=O)CCC1)N5[C@H](C(O)=O)CCC5
Molecular Formula
C78H130N24O22
Molecular Weight
1756.03
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BigLEN(mouse)
CAS Number501036-69-7
PubChem CID131648250
IUPAC Name(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC78H130N24O22
Molecular Weight1756.0
XLogP-8
Topological Polar Surface Area728
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count25
Rotatable Bond Count49
Heavy Atom Count124
Formal Charge0
Complexity3890
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CO)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C78H130N24O22/c1-39(2)34-44(79)62(109)91-48(24-26-60(106)107)66(113)96-51(37-59(81)105)73(120)99-30-12-20-55(99)70(117)97-52(38-103)74(121)100-31-13-19-54(100)69(116)93-47(23-25-58(80)104)63(110)89-43(8)71(118)98-29-11-18-53(98)68(115)88-42(7)61(108)90-45(16-9-27-86-77(82)83)64(111)92-46(17-10-28-87-78(84)85)65(112)94-49(35-40(3)4)67(114)95-50(36-41(5)6)72(119)101-32-14-21-56(101)75(122)102-33-15-22-57(102)76(123)124/h39-57,103H,9-38,79H2,1-8H3,(H2,80,104)(H2,81,105)(H,88,115)(H,89,110)(H,90,108)(H,91,109)(H,92,111)(H,93,116)(H,94,112)(H,95,114)(H,96,113)(H,97,117)(H,106,107)(H,123,124)(H4,82,83,86)(H4,84,85,87)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1
InChIKey
UEWHHQZTIIRRRA-REWHPCPNSA-N
Chemical Structure
2D Structure
2D structure of BigLEN(mouse)
CAS: 501036-69-7
CID: 131648250
Formula: C78H130N24O22
MW: 1756.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1756.0
XLogP3-8
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count25
Rotatable Bond Count49
Exact Mass1754.97915187
Monoisotopic Mass1754.97915187
Topological Polar Surface Area728 Ų
Heavy Atom Count124
Formal Charge0
Complexity3890
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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