Benzoic acid, 4-[2,5-dioxo-3-[(2-phenylethyl)[[(phenylmethyl)amino]carbonothioyl]amino]-1-pyrrolidinyl]-, ethyl ester

SpectraBase Compound ID	GIWa2I6tHbI
InChI	InChI=1S/C29H29N3O4S/c1-2-36-28(35)23-13-15-24(16-14-23)32-26(33)19-25(27(32)34)31(18-17-21-9-5-3-6-10-21)29(37)30-20-22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,30,37)
InChIKey	VVWLMBQXQWWPHW-UHFFFAOYSA-N Google Search
Mol Weight	515.63 g/mol
Molecular Formula	C29H29N3O4S
Exact Mass	515.187878 g/mol

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SpectraBase Spectrum ID	E7fVJEOikgI
Name	Benzoic acid, 4-[2,5-dioxo-3-[(2-phenylethyl)[[(phenylmethyl)amino]carbonothioyl]amino]-1-pyrrolidinyl]-, ethyl ester
Comments	Computed using HOSE algorithm
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	515.187877596 u
Formula	C29H29N3O4S
InChI	InChI=1S/C29H29N3O4S/c1-2-36-28(35)23-13-15-24(16-14-23)32-26(33)19-25(27(32)34)31(18-17-21-9-5-3-6-10-21)29(37)30-20-22-11-7-4-8-12-22/h3-16,25H,2,17-20H2,1H3,(H,30,37)
InChIKey	VVWLMBQXQWWPHW-UHFFFAOYSA-N
Molecular Weight	515.628 g/mol
SMILES	N(C(N(C1C(N(C(C1)=O)C1=CC=C(C(=O)OCC)C=C1)=O)CCC1=CC=CC=C1)=S)CC=1C=CC=CC1