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PEN (mouse)

CAT: 0931-TP1950Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1950Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1236955-25-1
Bioactivity
Endogenous peptide GPR83 agonist. ProSAAS-derived neuropeptide. Activates phospholipase C (PLC) -mediated signaling cascade in mouse hypothalamus.
Smiles
C(=O)([C@H]1N(C([C@@H](NC([C@@H](NC(=O)[C@H]2N(C(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CO)N)=O)C(C)C)=O)CC(O)=O)=O)CCC(N)=O)=O)CC(O)=O)=O)CC(C)C)=O)=O)CCC2)CCC(O)=O)=O)[C@@H](C)C)=O)CCC1)N3[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(NCC(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]([C@@H](C)C)C(O)=O)=O)CCCNC(=N)N)=O)CC(C)C)=O)CC(C)C)=O)C)=O)=O)CC(C)C)=O)C(C)C)=O)CC(N)=O)=O)CCC(O)=O)=O)CCC3
Molecular Formula
C102H169N27O34
Molecular Weight
2317.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

PEN (mouse)
CAS Number1236955-25-1
PubChem CID131648253
IUPAC Name(4S)-4-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC102H169N27O34
Molecular Weight2317.6
XLogP-6.4
Topological Polar Surface Area966
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count36
Rotatable Bond Count73
Heavy Atom Count163
Formal Charge0
Complexity5290
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C102H169N27O34/c1-46(2)36-60(117-93(154)65(41-76(139)140)120-86(147)57(26-29-70(104)131)113-92(153)66(42-77(141)142)122-97(158)78(50(9)10)123-83(144)55(103)45-130)85(146)110-44-73(134)127-33-19-23-67(127)95(156)115-59(28-31-75(137)138)89(150)125-80(52(13)14)100(161)129-35-21-25-69(129)99(160)128-34-20-24-68(128)96(157)114-58(27-30-74(135)136)87(148)119-64(40-71(105)132)94(155)124-79(51(11)12)98(159)121-61(37-47(3)4)84(145)109-43-72(133)111-54(17)82(143)116-62(38-48(5)6)91(152)118-63(39-49(7)8)90(151)112-56(22-18-32-108-102(106)107)88(149)126-81(53(15)16)101(162)163/h46-69,78-81,130H,18-45,103H2,1-17H3,(H2,104,131)(H2,105,132)(H,109,145)(H,110,146)(H,111,133)(H,112,151)(H,113,153)(H,114,157)(H,115,156)(H,116,143)(H,117,154)(H,118,152)(H,119,148)(H,120,147)(H,121,159)(H,122,158)(H,123,144)(H,124,155)(H,125,150)(H,126,149)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,162,163)(H4,106,107,108)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,78-,79-,80-,81-/m0/s1
InChIKey
FQPFUCOMMICWOE-CPPASMBOSA-N
Chemical Structure
2D Structure
2D structure of PEN (mouse)
CAS: 1236955-25-1
CID: 131648253
Formula: C102H169N27O34
MW: 2317.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2317.6
XLogP3-6.4
Hydrogen Bond Donor Count30
Hydrogen Bond Acceptor Count36
Rotatable Bond Count73
Exact Mass2317.2358804
Monoisotopic Mass2316.2325256
Topological Polar Surface Area966 Ų
Heavy Atom Count163
Formal Charge0
Complexity5290
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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