Name: Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan
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HIT ID:HIT218832684
Cas No:
Common Name:Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan
Common Name:Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan
IUPAC:{4-[5-(carbamoylamino)-2-(2-{1-[2-(cyclooct-2-yn-1-yloxy)acetamido]-3,6,9,12-tetraoxapentadecan-15-amido}-3-methylbutanamido)pentanamido]phenyl}methyl N-[({[({10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl}carbamoyl)methoxy]methyl}carbamoyl)methyl]carbamate
IUPAC:{4-[5-(carbamoylamino)-2-(2-{1-[2-(cyclooct-2-yn-1-yloxy)acetamido]-3,6,9,12-tetraoxapentadecan-15-amido}-3-methylbutanamido)pentanamido]phenyl}methyl N-[({[({10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.0^{2,14}.0^{4,13}.0^{6,11}.0^{20,24}]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl}carbamoyl)methoxy]methyl}carbamoyl)methyl]carbamate
InChI key:QODUAYOFZUVKPU-UHFFFAOYSA-N

Molecular Formula:C69H90FN11O19
Molecular Weight:1396.535
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CCC1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CCC(NC(=O)COCNC(=O)CNC(=O)OCc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)COC7CCCCCC#C7)C(C)C)cc6)c(c3Cn1c2=O)c45
SMILES:CCC1(O)C(=O)OCc2c1cc1-c3nc4cc(F)c(C)c5CCC(NC(=O)COCNC(=O)CNC(=O)OCc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)COC7CCCCCC#C7)C(C)C)cc6)c(c3Cn1c2=O)c45

Cyclooctyne-O-amido-PEG4-VC-PAB-Gly-Gly-NH-O-CO-Exatecan is a drug-linker conjugate utilized in Antibody-Drug Conjugates (ADC Cytotoxin: Exatecan) [1].

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