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S 2160

CAT: 0931-T34461-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T34461-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
54799-93-8
Target
Others, Cysteine Protease
Related Pathways
Proteases/Proteasome, Others
Bioactivity
S 2160 is a synthetic chromogenic substrate for thrombin.
Smiles
[O-][N+](c1ccc(NC([C@H](CCCNC(N)=N)NC([C@@H](NC([C@@H](NC(c2ccccc2)=O)Cc3ccccc3)=O)C(C)C)=O)=O)cc1)=O
Molecular Formula
C33H40N8O6
Molecular Weight
644.72
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

S 2160

synthetic chromogenic substrate for thrombin; liberates p-nitroaniline

CAS Number54799-93-8
PubChem CID189147
IUPAC NameN-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-2-(4-nitroanilino)pentanoyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
Molecular FormulaC33H40N8O6
Molecular Weight644.7
XLogP3.8
Topological Polar Surface Area227
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count15
Heavy Atom Count47
Formal Charge0
Complexity1070
SMILES
CC(C)[C@@H](C(=O)NC(=O)[C@H](CCCN=C(N)N)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C33H40N8O6/c1-21(2)28(39-31(44)27(20-22-10-5-3-6-11-22)38-29(42)23-12-7-4-8-13-23)32(45)40-30(43)26(14-9-19-36-33(34)35)37-24-15-17-25(18-16-24)41(46)47/h3-8,10-13,15-18,21,26-28,37H,9,14,19-20H2,1-2H3,(H,38,42)(H,39,44)(H4,34,35,36)(H,40,43,45)/t26-,27-,28-/m0/s1
InChIKey
IQFRQVCWHMZHOA-KCHLEUMXSA-N
Chemical Structure
2D Structure
2D structure of S 2160
CAS: 54799-93-8
CID: 189147
Formula: C33H40N8O6
MW: 644.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight644.7
XLogP33.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count15
Exact Mass644.30708103
Monoisotopic Mass644.30708103
Topological Polar Surface Area227 Ų
Heavy Atom Count47
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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