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DBCO-Val-Cit-PABC-PNP
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DBCO-Val-Cit-PABC-PNP

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Catalog NumberCCR182
IUPAC Name[4-[[(2S)-2-[[(2R)-2-[[6-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Molecular Weight859.9
Molecular FormulaC46H49N7O10
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)CCCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
InChIInChI=1S/C46H49N7O10/c1-30(2)42(51-40(54)15-7-8-16-41(55)52-28-34-12-4-3-10-32(34)19-20-33-11-5-6-14-39(33)52)44(57)50-38(13-9-27-48-45(47)58)43(56)49-35-21-17-31(18-22-35)29-62-46(59)63-37-25-23-36(24-26-37)53(60)61/h3-6,10-12,14,17-18,21-26,30,38,42H,7-9,13,15-16,27-29H2,1-2H3,(H,49,56)(H,50,57)(H,51,54)(H3,47,48,58)/t38-,42+/m0/s1
InChI KeyRJGJTFMRBABKDS-VZZHGAMSSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity1640
Exact Mass859.35409079
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)CCCCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
Monoisotopic Mass859.35409079
Topological Polar Surface Area244Ų

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