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NFκB Inhibitor

CAT: 0024-sc-3060ASize: 5 mgDry Ice: NoHazardous: No
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CAS Number
213546-53-3

Chemical Information

Nuclear Factor NF-KB Inhibitor SN50

SN50 is a 26-amino acid peptide with formula C129H230N36O29S. It is a cell permeable inhibitor of NF-B translocation. It has a role as an anti-inflammatory agent, a NF-kappaB inhibitor and a cardioprotective agent.

CAS Number213546-53-3
PubChem CID16209942
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC129H230N36O29S
Molecular Weight2781.5
XLogP-0.1
Topological Polar Surface Area1050
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count35
Rotatable Bond Count92
Heavy Atom Count195
Formal Charge0
Complexity6190
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N3CCC[C@H]3C(=O)O)N
InChI
InChI=1S/C129H230N36O29S/c1-64(2)57-87(156-117(183)92(62-69(11)12)158-123(189)100(72(17)18)161-106(172)78(25)143-119(185)94-41-35-54-164(94)126(192)93(63-70(13)14)159-118(184)90(60-67(7)8)154-104(170)76(23)144-121(187)99(71(15)16)160-105(171)77(24)141-102(168)74(21)132)113(179)142-75(22)103(169)153-89(59-66(5)6)116(182)157-88(58-65(3)4)114(180)145-79(26)124(190)163-53-34-42-95(163)120(186)162-101(73(19)20)122(188)151-85(45-47-98(134)167)112(178)149-82(39-32-51-139-128(135)136)108(174)146-80(37-28-30-49-130)107(173)148-83(40-33-52-140-129(137)138)109(175)150-84(44-46-97(133)166)111(177)147-81(38-29-31-50-131)110(176)155-91(61-68(9)10)115(181)152-86(48-56-195-27)125(191)165-55-36-43-96(165)127(193)194/h64-96,99-101H,28-63,130-132H2,1-27H3,(H2,133,166)(H2,134,167)(H,141,168)(H,142,179)(H,143,185)(H,144,187)(H,145,180)(H,146,174)(H,147,177)(H,148,173)(H,149,178)(H,150,175)(H,151,188)(H,152,181)(H,153,169)(H,154,170)(H,155,176)(H,156,183)(H,157,182)(H,158,189)(H,159,184)(H,160,171)(H,161,172)(H,162,186)(H,193,194)(H4,135,136,139)(H4,137,138,140)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,99-,100-,101-/m0/s1
InChIKey
FAWLNURBQMTKEB-URDPEVQOSA-N
Chemical Structure
2D Structure
2D structure of Nuclear Factor NF-KB Inhibitor SN50
CAS: 213546-53-3
CID: 16209942
Formula: C129H230N36O29S
MW: 2781.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2781.5
XLogP3-0.1
Hydrogen Bond Donor Count34
Hydrogen Bond Acceptor Count35
Rotatable Bond Count92
Exact Mass2780.7383715
Monoisotopic Mass2779.7350166
Topological Polar Surface Area1050 Ų
Heavy Atom Count195
Formal Charge0
Complexity6190
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
2506-500NF-κB Inhibitor, SN50
AP83966NF-kappa-B inhibitor alpha
GTR19015384-01NF-kappa-B inhibitor beta
C3559-5NF-κB Activation Inhibitor III
GTR10442800Monkey NF-kappa-B inhibitor delta
GTR10437191Porcine NF-kappa-B inhibitor delta
GTR10459594Human NF-kappa-B inhibitor delta
PX-P4836-01NF-kappa-B inhibitor alpha (NFKBIA)
GTR10436596Canine NF-kappa-B inhibitor delta
GTR10452359Mouse NF-kappa-B inhibitor delta

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