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Ac-AAVALLPAVLLALLAP-DEVD-CHO

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Description
Ac-AAVALLPAVLLALLAP-DEVD-CHO (DEVD-CHO-CPP 32) is a potent and reversible caspase-3 inhibitor[1].
CAS Number
201608-15-3
Product Name Alternative
DEVD-CHO-CPP 32
UNSPSC
12352209
Target
Caspase
Type
Peptides
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ac-aavallpavllallap-devd-cho.html
Solubility
10 mM in DMSO
Smiles
CC(N[C@@H](C)C(N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N1[C@@H](CCC1)C(N[C@@H](C)C(N[C@@H](C(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(N[C@@H](CC(C)C)C(N[C@@H](CC(C)C)C(N[C@@H](C)C(N2[C@@H](CCC2)C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(O)=O)C(N[C@@H](C(C)C)C(N[C@H](C=O)CC(O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O)=O
Molecular Formula
C94H158N20O27
Molecular Weight
2000.38
References & Citations
[1]Mitchell DA, et, al. Design and characterization of an active site selective caspase-3 transnitrosating agent. ACS Chem Biol. 2006 Nov 21;1 (10) :659-65.
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported
Isoform
Caspase 3

Chemical Information

Cell-permeable Caspase-3 Inhibitor I trifluoroacetate salt
CAS Number201608-15-3
PubChem CID145707899
IUPAC Name(4S)-4-[[(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-acetamidopropanoyl]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-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC96H159F3N20O29
Molecular Weight2114.4
Topological Polar Surface Area731
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count32
Rotatable Bond Count60
Heavy Atom Count148
Formal Charge0
Complexity4470
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](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C94H158N20O27.C2HF3O2/c1-43(2)34-61(82(129)97-53(20)77(124)103-63(36-45(5)6)84(131)106-62(35-44(3)4)83(130)100-57(24)93(140)113-32-26-29-69(113)89(136)107-66(41-72(121)122)87(134)102-60(30-31-70(117)118)81(128)112-74(50(15)16)91(138)101-59(42-115)40-71(119)120)105-85(132)65(38-47(9)10)108-92(139)75(51(17)18)111-80(127)56(23)98-88(135)68-28-27-33-114(68)94(141)67(39-48(11)12)109-86(133)64(37-46(7)8)104-78(125)54(21)99-90(137)73(49(13)14)110-79(126)55(22)96-76(123)52(19)95-58(25)116;3-2(4,5)1(6)7/h42-57,59-69,73-75H,26-41H2,1-25H3,(H,95,116)(H,96,123)(H,97,129)(H,98,135)(H,99,137)(H,100,130)(H,101,138)(H,102,134)(H,103,124)(H,104,125)(H,105,132)(H,106,131)(H,107,136)(H,108,139)(H,109,133)(H,110,126)(H,111,127)(H,112,128)(H,117,118)(H,119,120)(H,121,122);(H,6,7)/t52-,53-,54-,55-,56-,57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,73-,74-,75-;/m0./s1
InChIKey
UUACDJMODMQION-UWOLOOPLSA-N
Chemical Structure
2D Structure
2D structure of Cell-permeable Caspase-3 Inhibitor I trifluoroacetate salt
CAS: 201608-15-3
CID: 145707899
Formula: C96H159F3N20O29
MW: 2114.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2114.4
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count32
Rotatable Bond Count60
Exact Mass2114.1567484
Monoisotopic Mass2113.1533936
Topological Polar Surface Area731 Ų
Heavy Atom Count148
Formal Charge0
Complexity4470
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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