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2-{[3-({3-[2-(Aminocarbonyl)anilino]-3-oxopropyl}sulfanyl)propanoyl]amino}benzamide

View entire compound with spectra: 2 NMR

2-{[3-({3-[2-(Aminocarbonyl)anilino]-3-oxopropyl}sulfanyl)propanoyl]amino}benzamide
SpectraBase Compound ID IAftvqoX6eZ
InChI InChI=1S/C20H22N4O4S/c21-19(27)13-5-1-3-7-15(13)23-17(25)9-11-29-12-10-18(26)24-16-8-4-2-6-14(16)20(22)28/h1-8H,9-12H2,(H2,21,27)(H2,22,28)(H,23,25)(H,24,26)
InChIKey OZRSGRBYCMFDDC-UHFFFAOYSA-N
Mol Weight 414.48 g/mol
Molecular Formula C20H22N4O4S
Exact Mass 414.136176 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JtFQREuebTO
Name 2-{[3-({3-[2-(Aminocarbonyl)anilino]-3-oxopropyl}sulfanyl)propanoyl]amino}benzamide
Comments Computed using HOSE algorithm
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Exact Mass 414.136176374 u
Formula C20H22N4O4S
InChI InChI=1S/C20H22N4O4S/c21-19(27)13-5-1-3-7-15(13)23-17(25)9-11-29-12-10-18(26)24-16-8-4-2-6-14(16)20(22)28/h1-8H,9-12H2,(H2,21,27)(H2,22,28)(H,23,25)(H,24,26)
InChIKey OZRSGRBYCMFDDC-UHFFFAOYSA-N
Molecular Weight 414.480 g/mol
SMILES N(C=1C(C(=O)N)=CC=CC1)C(CCSCCC(NC=1C(C(=O)N)=CC=CC1)=O)=O