Name: DBCO-(PEG2-Val-Cit-PAB)2
Rating: 5 (10 reviews)

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结构编辑

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HIT ID:HIT212667596
Cas No:
常用名:DBCO-(PEG2-Val-Cit-PAB)2
IUPAC:(2S)-2-[(2S)-2-(3-{2-[2-(4-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-{2-[2-(2-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-(hydroxymethyl)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}ethoxy)ethoxy]ethyl}-4-oxobutanamido)ethoxy]ethoxy}propanamido)-3-methylbutanamido]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
IUPAC:(2S)-2-[(2S)-2-(3-{2-[2-(4-{2-azatricyclo[10.4.0.0^{4,9}]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl}-N-{2-[2-(2-{[(1S)-1-{[(1S)-4-(carbamoylamino)-1-{[4-(hydroxymethyl)phenyl]carbamoyl}butyl]carbamoyl}-2-methylpropyl]carbamoyl}ethoxy)ethoxy]ethyl}-4-oxobutanamido)ethoxy]ethoxy}propanamido)-3-methylbutanamido]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
InChI key:OJIQRDAILYOKEI-MBSGQPJDSA-N

分子式:C69H94N12O16
分子量:1347.579
氢键供体数 (HBD):12
氢键受体数 (HBA):16
LogP:0.43516338
SMILES:CC(C)[C@H](NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1
SMILES:CC(C)[C@H](NC(=O)CCOCCOCCN(CCOCCOCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1)C(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc12)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(CO)cc1

DBCO-(PEG2-Val-Cit-PAB)2 is a dual-cleavable linker used in antibody-drug conjugates (ADCs).

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