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Diprovocim

CAT: 0957-S8827-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0957-S8827-02Size:5 mg
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Description
Diprovocim is a potent synthetic agonist that activates the human TLR1/TLR2 heterodimer with an EC50 of 110 pM in THP-1 cells. It also exhibits significant potential as an immune adjuvant.
CAS Number
2170867-89-5
Molecular Formula
C56H56N6O6

Chemical Information

Diprovocim
CAS Number2170867-89-5
PubChem CID137553173
IUPAC Name(3S,4S)-1-[4-[(3S,4S)-3,4-bis[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]benzoyl]-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
Molecular FormulaC56H56N6O6
Molecular Weight909.1
XLogP5.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count68
Formal Charge0
Complexity1620
SMILES
C1[C@@H]([C@H]1NC(=O)[C@@H]2CN(C[C@H]2C(=O)N[C@H]3C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=C(C=C5)C(=O)N6C[C@H]([C@@H](C6)C(=O)N[C@H]7C[C@@H]7C8=CC=CC=C8)C(=O)N[C@H]9C[C@@H]9C1=CC=CC=C1)C1=CC=CC=C1
InChI
InChI=1S/C56H56N6O6/c63-51(57-47-25-39(47)33-13-5-1-6-14-33)43-29-61(30-44(43)52(64)58-48-26-40(48)34-15-7-2-8-16-34)55(67)37-21-23-38(24-22-37)56(68)62-31-45(53(65)59-49-27-41(49)35-17-9-3-10-18-35)46(32-62)54(66)60-50-28-42(50)36-19-11-4-12-20-36/h1-24,39-50H,25-32H2,(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t39-,40-,41-,42-,43-,44-,45-,46-,47+,48+,49+,50+/m1/s1
InChIKey
ABZBNXFGYUSVCJ-UYMKNZQYSA-N
Chemical Structure
2D Structure
2D structure of Diprovocim
CAS: 2170867-89-5
CID: 137553173
Formula: C56H56N6O6
MW: 909.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight909.1
XLogP35.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass908.42613353
Monoisotopic Mass908.42613353
Topological Polar Surface Area157 Ų
Heavy Atom Count68
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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