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LE 28

CAT: 0931-T81945-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T81945-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1416080-97-1
Target
Others, Gamma-secretase
Related Pathways
Others, Neuroscience, Proteases/Proteasome, Stem Cells
Bioactivity
LE 28 is a selective, activity-dependent probe for legumain that fluoresces exclusively upon binding to the active enzyme. It is applicable in research on cancers and inflammatory diseases [1].
Smiles
S(=O)(=O)(C1=C(C=2C3=C([O+]=C4C2C=CC(=C4)N5C=6C(CC5)=CC=CC6)C=C(C=C3)N7C=8C(CC7)=CC=CC8)C=CC=C1)N9CCC(C(NCCCNC(=O)C%10=CC(C)=C(C(OCC([C@@H](NC(=O)[C@H]%11N(C([C@@H](NC(CCCCC[N+]=%12C=%13C(C(C)(C)C%12C=CC=CC=C%14N(CC)C=%15C(C%14(C)C)=CC(S(=O)(=O)O)=CC%15)=CC(S(=O)(=O)[O-])=CC%13)=O)CCC(O)=O)=O)CCC%11)CC(O)=O)=O)=O)C(C)=C%10)=O)CC9
Molecular Formula
C102H111N10O21S3
Molecular Weight
1909.22
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-[6-[[(2S)-1-[(2S)-2-[[(2S)-4-[4-[3-[[1-[2-[3,6-bis(2,3-dihydroindol-1-yl)xanthen-10-ium-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]propylcarbamoyl]-2,6-dimethylbenzoyl]oxy-1-carboxy-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CAS Number1416080-97-1
PubChem CID168006887
IUPAC Name1-[6-[[(2S)-1-[(2S)-2-[[(2S)-4-[4-[3-[[1-[2-[3,6-bis(2,3-dihydroindol-1-yl)xanthen-10-ium-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]propylcarbamoyl]-2,6-dimethylbenzoyl]oxy-1-carboxy-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
Molecular FormulaC102H111N10O21S3+
Molecular Weight1909.2
Topological Polar Surface Area443
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count24
Rotatable Bond Count36
Heavy Atom Count136
Formal Charge1
Complexity4690
SMILES
CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C/C=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)[O-])CCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)C6=C(C=C(C=C6C)C(=O)NCCCNC(=O)C7CCN(CC7)S(=O)(=O)C8=CC=CC=C8C9=C1C=CC(=CC1=[O+]C1=C9C=CC(=C1)N1CCC2=CC=CC=C21)N1CCC2=CC=CC=C21)C)(C)C
InChI
InChI=1S/C102H110N10O21S3/c1-8-108-82-40-35-71(135(126,127)128)59-76(82)101(4,5)89(108)30-11-9-12-31-90-102(6,7)77-60-72(136(129,130)131)36-41-83(77)111(90)49-20-10-13-32-91(114)105-78(39-42-92(115)116)99(122)112-50-21-28-84(112)98(121)106-79(61-93(117)118)85(113)62-132-100(123)94-63(2)55-68(56-64(94)3)97(120)104-48-22-47-103-96(119)67-43-51-107(52-44-67)134(124,125)88-29-19-16-25-75(88)95-73-37-33-69(109-53-45-65-23-14-17-26-80(65)109)57-86(73)133-87-58-70(34-38-74(87)95)110-54-46-66-24-15-18-27-81(66)110/h9,11-12,14-19,23-27,29-31,33-38,40-41,55-60,67,78-79,84H,8,10,13,20-22,28,32,39,42-54,61-62H2,1-7H3,(H6-2,103,104,105,106,114,115,116,117,118,119,120,121,126,127,128,129,130,131)/p+1/t78-,79-,84-/m0/s1
InChIKey
NBKLIRAPFKTQDD-IYUQAZOKSA-O
Chemical Structure
2D Structure
2D structure of 1-[6-[[(2S)-1-[(2S)-2-[[(2S)-4-[4-[3-[[1-[2-[3,6-bis(2,3-dihydroindol-1-yl)xanthen-10-ium-9-yl]phenyl]sulfonylpiperidine-4-carbonyl]amino]propylcarbamoyl]-2,6-dimethylbenzoyl]oxy-1-carboxy-3-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-6-oxohexyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CAS: 1416080-97-1
CID: 168006887
Formula: C102H111N10O21S3+
MW: 1909.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1909.2
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count24
Rotatable Bond Count36
Exact Mass1908.71209394
Monoisotopic Mass1907.70873911
Topological Polar Surface Area443 Ų
Heavy Atom Count136
Formal Charge1
Complexity4690
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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