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DBCO-PEG3 acetic-EVCit-PAB
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DBCO-PEG3 acetic-EVCit-PAB

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Catalog NumberCCR2253947178
CAS2253947-17-8
IUPAC Nametert-Butyl (4S)-4-[[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-5-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
Molecular Weight1041.20
Molecular FormulaC54H72N8O13
Canonical SMILESCC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
InChIInChI=1S/C54H72N8O13/c1-36(2)49(52(70)60-42(14-10-26-57-53(55)71)50(68)58-41-20-16-37(34-63)17-21-41)61-51(69)43(22-25-48(67)75-54(3,4)5)59-46(65)35-74-32-31-73-30-29-72-28-27-56-45(64)23-24-47(66)62-33-40-13-7-6-11-38(40)18-19-39-12-8-9-15-44(39)62/h6-9,11-13,15-17,20-21,36,42-43,49,63H,10,14,22-35H2,1-5H3,(H,56,64)(H,58,68)(H,59,65)(H,60,70)(H,61,69)(H3,55,57,71)/t42-,43-,49-/m0/s1
InChI KeyMFLUIFOUUUKGRE-NRVIKBNNSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity1930
Exact Mass1040.52188438
Isomeric SMILESCC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42
Monoisotopic Mass1040.52188438
Topological Polar Surface Area295Ų

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