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

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Catalog NumberCCR178
IUPAC Name(2S)-2-[[(2S)-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)pentanoic acid
Molecular Weight589.68
Molecular FormulaC32H39N5O6
Canonical SMILESCC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)O)NC(=O)CCCCC(=O)N1CC2=CC=CC=C2C#CC3=CC=CC=C31
InChIInChI=1S/C32H39N5O6/c1-21(2)29(30(40)35-25(31(41)42)13-9-19-34-32(33)43)36-27(38)15-7-8-16-28(39)37-20-24-12-4-3-10-22(24)17-18-23-11-5-6-14-26(23)37/h3-6,10-12,14,21,25,29H,7-9,13,15-16,19-20H2,1-2H3,(H,35,40)(H,36,38)(H,41,42)(H3,33,34,43)/t25-,29-/m0/s1
InChI KeyIMBGHUHYLUKXPQ-SVEHJYQDSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity1070
Exact Mass589.29003398
Isomeric SMILESCC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)O)NC(=O)CCCCC(=O)N1CC2=CC=CC=C2C#CC3=CC=CC=C31
Monoisotopic Mass589.29003398
Topological Polar Surface Area171Ų

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