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Cathepsin E substrate e

CAT: 0804-HY-P10922Size: 1 EachDry Ice: NoHazardous: No
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Description
Cathepsin E substrate e is a substrate of Cathepsin E. Cathepsin E substrate e was designed in such a way that due to the close proximity of a Mca-donor and a Dnp-acceptor, a near complete intramolecular quenching effect was achieved in its intact state. After the proteolytic cleavage of the hydrophobic motif of the peptide substrate, both Mca and Dnp would be further apart, resulting in bright fluorescence[1].
CAS Number
1246741-19-4
UNSPSC
12352209
Target
Cathepsin
Related Pathways
Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Others
Smiles
O=C([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC(CC(C1=CC=C(C=C1O2)OC)=CC2=O)=O)C)=O)=O)CC3=CC=CC=C3)=O)CO)=O)CC(C)C)N4[C@H](C(N[C@H](C(N[C@H](C(N[C@H](CCCNC(N)=N)C(N)=O)=O)CCCCNC5=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C5)=O)C)=O)CCC4
Molecular Formula
C61H82N16O18
Molecular Weight
1327.40
Shipping Conditions
Room temperature
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

(2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CAS Number1246741-19-4
PubChem CID101524591
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
Molecular FormulaC61H82N16O18
Molecular Weight1327.4
XLogP1.1
Topological Polar Surface Area520
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count35
Heavy Atom Count95
Formal Charge0
Complexity2770
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)CC4=CC(=O)OC5=C4C=CC(=C5)OC
InChI
InChI=1S/C61H82N16O18/c1-33(2)25-45(73-58(87)46(32-78)74-57(86)44(26-36-13-7-6-8-14-36)70-51(80)31-67-54(83)34(3)68-50(79)27-37-28-52(81)95-49-30-39(94-5)19-20-40(37)49)60(89)75-24-12-17-47(75)59(88)69-35(4)55(84)72-43(56(85)71-42(53(62)82)16-11-23-66-61(63)64)15-9-10-22-65-41-21-18-38(76(90)91)29-48(41)77(92)93/h6-8,13-14,18-21,28-30,33-35,42-47,65,78H,9-12,15-17,22-27,31-32H2,1-5H3,(H2,62,82)(H,67,83)(H,68,79)(H,69,88)(H,70,80)(H,71,85)(H,72,84)(H,73,87)(H,74,86)(H4,63,64,66)/t34-,35-,42+,43-,44-,45-,46-,47-/m0/s1
InChIKey
AAIWALLSVHKGAY-BRHSRUOZSA-N
Chemical Structure
2D Structure
2D structure of (2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-(2,4-dinitroanilino)-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxamide
CAS: 1246741-19-4
CID: 101524591
Formula: C61H82N16O18
MW: 1327.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1327.4
XLogP31.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count20
Rotatable Bond Count35
Exact Mass1326.59929983
Monoisotopic Mass1326.59929983
Topological Polar Surface Area520 Ų
Heavy Atom Count95
Formal Charge0
Complexity2770
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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