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Chemical structure of SG3199-Val-Ala-PAB

GC63409

SG3199-Val-Ala-PAB

Also known as [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

SG3199-Val-Ala-PAB is an intermediate of Tesirine synthesis· Tesirine is a drug-linker conjugate for ADC which can be used for the research of several cancers

ChemicalCAS1595275-61-8MW922.03FormulaC49H59N7O11
CAS number
1595275-61-8
Molecular weight
922.03
Formula
C49H59N7O11
InChIKey
UTSDPVVCKWJDSI-XSNNZHSXSA-N
Catalogue number
GC63409
Brand
GLPBIO
Computed properties PubChem CID 118016877 · XLogP 4 · TPSA 224 Ų · H-bond donors 4
XLogP
4
TPSA
224 Ų
H-bond donors
4
H-bond acceptors
13
Rotatable bonds
18
Heavy atoms
67

SMILES CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N)OC

Computed descriptors from PubChem (CID 118016877), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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