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KYS-1

CAT: 0013-GTR19253805-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19253805-02Size:10 mg
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Description
KYS-1 is a selective substrate for cathepsin E, with a Km value of 1.9 μM. It is incubated with cathepsin E (1.0 ng) at an optimal pH of approximately 4.0.
CAS Number
592544-81-5
Smiles
C (C (NCC (N[C@H] (C (=O) N1[C@H] (C (N[C@H] (C (N[C@@H] (CC2=CC=CC=C2) C (N[C@H] (C (N[C@H] (C (N[C@H] (C (N[C@H] (CCCNC (=N) N) C (N) =O) =O) CCCCNC3=C (N (=O) =O) C=C (N (=O) =O) C=C3) =O) C) =O) CC (C) C) =O) =O) C) =O) CCC1) CO) =O) =O) C=4C=5C (=CC (OC) =CC5) OC (=O) C4
Molecular Formula
C61H82N16O18
Molecular Weight
1327.4
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mca-Gly-Ser-Pro-Ala-Phe-Leu-Ala-Lys(Dnp)-D-Arg-NH2
CAS Number592544-81-5
PubChem CID91869628
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(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]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-1-[(2S)-3-hydroxy-2-[[2-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]acetyl]amino]propanoyl]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)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(=O)N[C@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)CNC(=O)CC4=CC(=O)OC5=C4C=CC(=C5)OC
InChI
InChI=1S/C61H82N16O18/c1-33(2)25-44(57(86)68-34(3)54(83)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)74-58(87)45(26-36-13-7-6-8-14-36)73-55(84)35(4)69-59(88)47-17-12-24-75(47)60(89)46(32-78)70-51(80)31-67-50(79)27-37-28-52(81)95-49-30-39(94-5)19-20-40(37)49/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,67,79)(H,68,86)(H,69,88)(H,70,80)(H,71,85)(H,72,83)(H,73,84)(H,74,87)(H4,63,64,66)/t34-,35-,42+,43-,44-,45-,46-,47-/m0/s1
InChIKey
NSIRVLHIYQWTDO-BRHSRUOZSA-N
Chemical Structure
2D Structure
2D structure of Mca-Gly-Ser-Pro-Ala-Phe-Leu-Ala-Lys(Dnp)-D-Arg-NH2
CAS: 592544-81-5
CID: 91869628
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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