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DBCO-(PEG2-Val-Cit-PAB)2
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DBCO-(PEG2-Val-Cit-PAB)2

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Catalog NumberCCR200
IUPAC Name(2S)-2-[[(2S)-2-[3-[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]-[2-[2-[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
Molecular Weight1347.6
Molecular FormulaC69H94N12O16
Canonical SMILESCC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)NC(C(C)C)C(=O)NC(CCCNC(=O)N)C(=O)NC2=CC=C(C=C2)CO)C(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
InChIInChI=1S/C69H94N12O16/c1-46(2)62(66(90)76-55(14-9-31-72-68(70)92)64(88)74-53-23-17-48(44-82)18-24-53)78-58(84)29-35-94-39-41-96-37-33-80(60(86)27-28-61(87)81-43-52-13-6-5-11-50(52)21-22-51-12-7-8-16-57(51)81)34-38-97-42-40-95-36-30-59(85)79-63(47(3)4)67(91)77-56(15-10-32-73-69(71)93)65(89)75-54-25-19-49(45-83)20-26-54/h5-8,11-13,16-20,23-26,46-47,55-56,62-63,82-83H,9-10,14-15,27-45H2,1-4H3,(H,74,88)(H,75,89)(H,76,90)(H,77,91)(H,78,84)(H,79,85)(H3,70,72,92)(H3,71,73,93)/t55-,56-,62-,63-/m0/s1
InChI KeyOJIQRDAILYOKEI-MBSGQPJDSA-N
ApplicationSPAAC & SPANC Click Reaction
Complexity2420
Exact Mass1346.69107496
Isomeric SMILESCC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC2=CC=C(C=C2)CO)C(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53
Monoisotopic Mass1346.69107496
Topological Polar Surface Area403Ų

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