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DBCO-Val-Cit-PAB-MMAE
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DBCO-Val-Cit-PAB-MMAE

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Catalog NumberCCR242
IUPAC Name[4-[[2-[[(2S)-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]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2R)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
Molecular Weight1410.7
Molecular FormulaC77H107N11O14
Canonical SMILESCCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(C)C(C2=CC=CC=C2)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
InChIInChI=1S/C77H107N11O14/c1-15-49(8)68(61(100-13)43-64(91)87-42-24-32-60(87)70(101-14)50(9)71(93)80-51(10)69(92)55-27-17-16-18-28-55)85(11)75(97)66(47(4)5)84-74(96)67(48(6)7)86(12)77(99)102-45-52-33-37-57(38-34-52)81-72(94)58(30-23-41-79-76(78)98)82-73(95)65(46(2)3)83-62(89)39-40-63(90)88-44-56-29-20-19-25-53(56)35-36-54-26-21-22-31-59(54)88/h16-22,25-29,31,33-34,37-38,46-51,58,60-61,65-70,92H,15,23-24,30,32,39-45H2,1-14H3,(H,80,93)(H,81,94)(H,82,95)(H,83,89)(H,84,96)(H3,78,79,98)/t49-,50+,51+,58?,60-,61?,65-,66+,67-,68-,69+,70+/m0/s1
InChI KeyLRQROAFJMCLNMO-XSRWRGDZSA-N
Purity95%
ApplicationSPAAC & SPANC Click Reaction
Storage-20 °C
Complexity2830
Exact Mass1409.79989713
Isomeric SMILESCC[C@H](C)[C@@H](C(CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)OCC3=CC=C(C=C3)NC(=O)C(CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCC(=O)N4CC5=CC=CC=C5C#CC6=CC=CC=C64
Monoisotopic Mass1409.79989713
Topological Polar Surface Area330Ų

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