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D-JBD19

CAT: 0931-TP2162-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TP2162-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
954134-42-0
Target
JNK, Others
Related Pathways
MAPK, Others
Bioactivity
D-JBD19 [D-JNKI1-TAT (residues 153-163) ] is a non-permeable peptide that offers neuroprotective effects.
Smiles
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](N)CC(O)=O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(N)=N)C(O)=O
Molecular Formula
C99H164N32O28
Molecular Weight
2250.597
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 146026286
CAS Number954134-42-0
PubChem CID146026286
IUPAC Name(2R)-2-[[(2R)-1-[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R,3S)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-1-[(2R)-5-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-5-amino-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoic acid
Molecular FormulaC99H164N32O28
Molecular Weight2250.6
XLogP-13.1
Topological Polar Surface Area991
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count33
Rotatable Bond Count72
Heavy Atom Count159
Formal Charge0
Complexity5030
SMILES
C[C@@H]([C@H](C(=O)N[C@H]([C@H](C)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)[C@H]4CCCN4C(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]5CCCN5C(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](CC(=O)O)N)O
InChI
InChI=1S/C99H164N32O28/c1-49(2)43-62(120-82(144)64(45-54-21-10-9-11-22-54)123-88(150)68-28-18-40-129(68)94(156)60(32-34-72(103)136)118-90(152)75(51(5)6)125-89(151)70-30-19-41-130(70)93(155)59(25-15-37-112-98(107)108)117-85(147)66(48-132)124-80(142)57(31-33-71(102)135)114-78(140)55(101)46-74(138)139)81(143)122-65(47-73(104)137)83(145)121-63(44-50(3)4)84(146)126-76(52(7)133)91(153)127-77(53(8)134)95(157)131-42-20-29-69(131)86(148)115-56(24-14-36-111-97(105)106)79(141)116-58(23-12-13-35-100)92(154)128-39-17-27-67(128)87(149)119-61(96(158)159)26-16-38-113-99(109)110/h9-11,21-22,49-53,55-70,75-77,132-134H,12-20,23-48,100-101H2,1-8H3,(H2,102,135)(H2,103,136)(H2,104,137)(H,114,140)(H,115,148)(H,116,141)(H,117,147)(H,118,152)(H,119,149)(H,120,144)(H,121,145)(H,122,143)(H,123,150)(H,124,142)(H,125,151)(H,126,146)(H,127,153)(H,138,139)(H,158,159)(H4,105,106,111)(H4,107,108,112)(H4,109,110,113)/t52-,53-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,75+,76+,77+/m0/s1
InChIKey
IPZJMEJTVRFAOB-XHOPJVQSSA-N
Chemical Structure
2D Structure
2D structure of CID 146026286
CAS: 954134-42-0
CID: 146026286
Formula: C99H164N32O28
MW: 2250.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2250.6
XLogP3-13.1
Hydrogen Bond Donor Count33
Hydrogen Bond Acceptor Count33
Rotatable Bond Count72
Exact Mass2250.2426375
Monoisotopic Mass2249.2392827
Topological Polar Surface Area991 Ų
Heavy Atom Count159
Formal Charge0
Complexity5030
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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