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DBCO-Val-Cit-PABC-OH
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DBCO-Val-Cit-PABC-OH

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Catalog NumberCCR171
IUPAC Name6-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-oxohexanamide
Molecular Weight694.8
Molecular FormulaC39H46N6O6
Canonical SMILESCC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChIInChI=1S/C39H46N6O6/c1-26(2)36(38(50)43-32(13-9-23-41-39(40)51)37(49)42-31-21-17-27(25-46)18-22-31)44-34(47)15-7-8-16-35(48)45-24-30-12-4-3-10-28(30)19-20-29-11-5-6-14-33(29)45/h3-6,10-12,14,17-18,21-22,26,32,36,46H,7-9,13,15-16,23-25H2,1-2H3,(H,42,49)(H,43,50)(H,44,47)(H3,40,41,51)/t32-,36-/m0/s1
InChI KeyUKSUTABXRCDSHE-IKYOIFQTSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity1250
Exact Mass694.34788321
Isomeric SMILESCC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCCCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
Monoisotopic Mass694.34788321
Topological Polar Surface Area183Ų

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