Name: PDS-MMAE
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HIT ID:HIT218832718
Cas No:
Common Name:PDS-MMAE
IUPAC:2-(pyridin-2-yldisulfanyl)ethyl N-{1-[(1-{[1-(2-{2-[(1-hydroxy-1-phenylpropan-2-yl)carbamoyl]-1-methoxy-2-methylethyl}pyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl)carbamoyl]-2-methylpropyl}-N-methylcarbamate
IUPAC:2-(pyridin-2-yldisulfanyl)ethyl N-{1-[(1-{[1-(2-{2-[(1-hydroxy-1-phenylpropan-2-yl)carbamoyl]-1-methoxy-2-methylethyl}pyrrolidin-1-yl)-3-methoxy-5-methyl-1-oxoheptan-4-yl](methyl)carbamoyl}-2-methylpropyl)carbamoyl]-2-methylpropyl}-N-methylcarbamate
InChIKey:OIAAMCWDLWIBBL-UHFFFAOYSA-N

Molecular Formula:C47H74N6O9S2
Molecular Weight:931.26
Hydrogen Bond Donor (HBD):
Hydrogen Bond Acceptor (HBA):
LogP:
SMILES:CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCCSSc1ccccn1)C(C)C
SMILES:CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCCSSc1ccccn1)C(C)C

PDS-MMAE (Compound 5') is a modified version of MMAE, designed for the synthesis of conjugates that bind to neurotensin receptors [1].

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