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TCO-PEG4-Val-Cit-PAB-PNP
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TCO-PEG4-Val-Cit-PAB-PNP

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Catalog NumberCCR394
IUPAC Name[4-[[(2S)-5-(Carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular Weight944.0
Molecular FormulaC45H65N7O15
Canonical SMILESCC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)OC3CCCC=CCC3
InChIInChI=1S/C45H65N7O15/c1-32(2)40(51-39(53)20-23-61-25-27-63-29-30-64-28-26-62-24-22-48-44(57)66-36-9-6-4-3-5-7-10-36)42(55)50-38(11-8-21-47-43(46)56)41(54)49-34-14-12-33(13-15-34)31-65-45(58)67-37-18-16-35(17-19-37)52(59)60/h3-4,12-19,32,36,38,40H,5-11,20-31H2,1-2H3,(H,48,57)(H,49,54)(H,50,55)(H,51,53)(H3,46,47,56)/b4-3+/t36?,38-,40-/m0/s1
InChI KeyKOSWTHFNNZIBSI-KYXJGMJPSA-N
Purity98%
ApplicationIEDDA Click Reaction
Complexity1520
Exact Mass943.45386439
Isomeric SMILESCC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCOCCOCCOCCOCCNC(=O)OC3CCC/C=C/CC3
Monoisotopic Mass943.45386439
Topological Polar Surface Area299Ų

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