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CTP-NBD

CAT: 0931-T82665-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82665-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1268513-27-4
Target
NF-κB
Related Pathways
NF-κB
Bioactivity
CTP-NBD is a cell-permeable, specific inhibitor of the NFκB peptide, which has been utilized in studies of colitis [1] [2].
Smiles
C([C@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@H](CC1=CC=C(O)C=C1)N)=O)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)C)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)[C@@H](C)O)=O)C)=O)CC(C)C)=O)CC(O)=O)=O)C(N[C@H](C(N[C@@H](CC=2C=3C(NC2)=CC=CC3)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCC(O)=O)C(O)=O)=O)[C@@H](C)O)=O)CCC(N)=O)=O)CC(C)C)=O)=O)CO)=O)C=4C=5C(NC4)=CC=CC5
Molecular Formula
C121H194N46O32
Molecular Weight
2805.12
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Tyr-Gly-Arg-Arg-Ala-Arg-Arg-Arg-Ala-Arg-Arg-Thr-Ala-Leu-Asp-Trp-Ser-Trp-Leu-Gln-Thr-Glu-OH
CAS Number1268513-27-4
PubChem CID171361200
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
Molecular FormulaC121H194N46O32
Molecular Weight2805.1
XLogP-12
Topological Polar Surface Area1340
Hydrogen Bond Donor Count53
Hydrogen Bond Acceptor Count40
Rotatable Bond Count99
Heavy Atom Count199
Formal Charge0
Complexity6400
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)N)O
InChI
InChI=1S/C121H194N46O32/c1-57(2)47-82(107(191)164-86(52-91(176)177)110(194)162-85(51-66-54-146-72-24-13-11-22-69(66)72)109(193)165-87(56-168)111(195)163-84(50-65-53-145-71-23-12-10-21-68(65)71)108(192)161-83(48-58(3)4)106(190)158-80(36-38-88(123)172)105(189)167-93(63(9)170)113(197)159-81(114(198)199)37-39-90(174)175)160-96(180)61(7)150-112(196)92(62(8)169)166-104(188)79(31-20-46-144-121(136)137)157-102(186)77(29-18-44-142-119(132)133)153-95(179)60(6)149-99(183)75(27-16-42-140-117(128)129)155-103(187)78(30-19-45-143-120(134)135)156-101(185)76(28-17-43-141-118(130)131)152-94(178)59(5)148-98(182)74(26-15-41-139-116(126)127)154-100(184)73(25-14-40-138-115(124)125)151-89(173)55-147-97(181)70(122)49-64-32-34-67(171)35-33-64/h10-13,21-24,32-35,53-54,57-63,70,73-87,92-93,145-146,168-171H,14-20,25-31,36-52,55-56,122H2,1-9H3,(H2,123,172)(H,147,181)(H,148,182)(H,149,183)(H,150,196)(H,151,173)(H,152,178)(H,153,179)(H,154,184)(H,155,187)(H,156,185)(H,157,186)(H,158,190)(H,159,197)(H,160,180)(H,161,192)(H,162,194)(H,163,195)(H,164,191)(H,165,193)(H,166,188)(H,167,189)(H,174,175)(H,176,177)(H,198,199)(H4,124,125,138)(H4,126,127,139)(H4,128,129,140)(H4,130,131,141)(H4,132,133,142)(H4,134,135,143)(H4,136,137,144)/t59-,60-,61-,62+,63+,70-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,92-,93-/m0/s1
InChIKey
RWSNPTJFZJYRBY-NUCZFGSNSA-N
Chemical Structure
2D Structure
2D structure of H-Tyr-Gly-Arg-Arg-Ala-Arg-Arg-Arg-Ala-Arg-Arg-Thr-Ala-Leu-Asp-Trp-Ser-Trp-Leu-Gln-Thr-Glu-OH
CAS: 1268513-27-4
CID: 171361200
Formula: C121H194N46O32
MW: 2805.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2805.1
XLogP3-12
Hydrogen Bond Donor Count53
Hydrogen Bond Acceptor Count40
Rotatable Bond Count99
Exact Mass2804.5000830
Monoisotopic Mass2803.4967282
Topological Polar Surface Area1340 Ų
Heavy Atom Count199
Formal Charge0
Complexity6400
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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