3-[4-[5-[4-(3-keto-3-methoxy-propyl)-N-tosyl-anilino]pentyl-tosyl-amino]phenyl]propionic acid methyl ester

SpectraBase Compound ID	3Es1zBsopbx
InChI	InChI=1S/C39H46N2O8S2/c1-30-8-22-36(23-9-30)50(44,45)40(34-18-12-32(13-19-34)16-26-38(42)48-3)28-6-5-7-29-41(51(46,47)37-24-10-31(2)11-25-37)35-20-14-33(15-21-35)17-27-39(43)49-4/h8-15,18-25H,5-7,16-17,26-29H2,1-4H3
InChIKey	URZZAZSEKCTPHH-UHFFFAOYSA-N Google Search
Mol Weight	734.9 g/mol
Molecular Formula	C39H46N2O8S2
Exact Mass	734.269559 g/mol

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SpectraBase Spectrum ID	9QGJa308Gsw
Name	3-[4-[5-[4-(3-Keto-3-methoxy-propyl)-N-tosyl-anilino]pentyl-tosyl-amino]phenyl]propionic acid methyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	734.269558789 u
Formula	C39H46N2O8S2
InChI	InChI=1S/C39H46N2O8S2/c1-30-8-22-36(23-9-30)50(44,45)40(34-18-12-32(13-19-34)16-26-38(42)48-3)28-6-5-7-29-41(51(46,47)37-24-10-31(2)11-25-37)35-20-14-33(15-21-35)17-27-39(43)49-4/h8-15,18-25H,5-7,16-17,26-29H2,1-4H3
InChIKey	URZZAZSEKCTPHH-UHFFFAOYSA-N
Molecular Weight	734.923 g/mol
SMILES	C=1(N(S(C2=CC=C(C=C2)C)(=O)=O)CCCCCN(S(C=2C=CC(=CC2)C)(=O)=O)C2=CC=C(C=C2)CCC(=O)OC)C=CC(=CC1)CCC(=O)OC