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Calpastatin subdomain B

CAT: 0931-T80241-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80241-01Size:5 mg
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CAS Number
128578-18-7
Target
Proteasome
Related Pathways
Proteases/Proteasome, Ubiquitination
Bioactivity
Calpastatin subdomain B is a bioactive peptide that inhibits calpain activity.
Smiles
C(=O)([C@H]1N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)[C@H]3N(C([C@H](CC(O)=O)N)=O)CCC3)CCSC)=O)CO)=O)CO)=O)[C@@H](C)O)=O)=O)[C@H](CC)C)=O)CCC(O)=O)=O)CCC(O)=O)=O)CC(C)C)=O)=O)CCCCN)=O)CCCNC(=N)N)=O)CCC(O)=O)=O)[C@@H](C)C)=O)[C@@H](C)O)=O)[C@H](CC)C)=O)CCC1)N4[C@H](C(N[C@H](C(N[C@@H](CC5=CC=C(O)C=C5)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(O)=O)C)=O)CC(C)C)=O)CC(C)C)=O)CCC(O)=O)=O)CCCNC(=N)N)=O)=O)CCCCN)=O)CCC4
Molecular Formula
C140H227N35O44S
Molecular Weight
3136.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Calpain Inhibitor Peptide
CAS Number128578-18-7
PubChem CID16157844
IUPAC Name(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC140H227N35O44S
Molecular Weight3136.6
XLogP-11.3
Topological Polar Surface Area1300
Hydrogen Bond Donor Count44
Hydrogen Bond Acceptor Count50
Rotatable Bond Count104
Heavy Atom Count220
Formal Charge0
Complexity7150
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C140H227N35O44S/c1-17-73(11)109(169-126(206)96(64-79-37-41-81(181)42-38-79)165-133(213)111(76(14)178)171-128(208)98(68-177)167-127(207)97(67-176)166-121(201)91(51-59-220-16)159-129(209)99-32-25-56-173(99)135(215)82(143)65-107(191)192)132(212)160-89(45-49-105(187)188)118(198)156-87(43-47-103(183)184)119(199)161-92(60-69(3)4)113(193)150-66-102(182)152-83(28-19-21-52-141)114(194)153-85(30-23-54-148-139(144)145)115(195)157-90(46-50-106(189)190)122(202)168-108(72(9)10)131(211)172-112(77(15)179)134(214)170-110(74(12)18-2)137(217)175-58-27-34-101(175)136(216)174-57-26-33-100(174)130(210)158-84(29-20-22-53-142)117(197)164-95(63-78-35-39-80(180)40-36-78)125(205)154-86(31-24-55-149-140(146)147)116(196)155-88(44-48-104(185)186)120(200)162-94(62-71(7)8)124(204)163-93(61-70(5)6)123(203)151-75(13)138(218)219/h35-42,69-77,82-101,108-112,176-181H,17-34,43-68,141-143H2,1-16H3,(H,150,193)(H,151,203)(H,152,182)(H,153,194)(H,154,205)(H,155,196)(H,156,198)(H,157,195)(H,158,210)(H,159,209)(H,160,212)(H,161,199)(H,162,200)(H,163,204)(H,164,197)(H,165,213)(H,166,201)(H,167,207)(H,168,202)(H,169,206)(H,170,214)(H,171,208)(H,172,211)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,218,219)(H4,144,145,148)(H4,146,147,149)/t73-,74-,75-,76+,77+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,108-,109-,110-,111-,112-/m0/s1
InChIKey
PIPSVIJMEZNWGW-ULDLRERSSA-N
Chemical Structure
2D Structure
2D structure of Calpain Inhibitor Peptide
CAS: 128578-18-7
CID: 16157844
Formula: C140H227N35O44S
MW: 3136.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3136.6
XLogP3-11.3
Hydrogen Bond Donor Count44
Hydrogen Bond Acceptor Count50
Rotatable Bond Count104
Exact Mass3135.6355416
Monoisotopic Mass3134.6321868
Topological Polar Surface Area1300 Ų
Heavy Atom Count220
Formal Charge0
Complexity7150
Isotope Atom Count0
Defined Atom Stereocenter Count30
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
GTR19061917-01Calpastatin subdomain B
AP83811Calpastatin
507608Calpastatin discontinued
308906-01Calpastatin (FITC)
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sc-376547Calpastatin (A-1)

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