(3S,6S)-3-(2-methylsulfanylethyl)-6-(phenylmethyl)-1,4,7-triazacyclotridecane-2,5,8-trione

Systemtic Name: (3S,6S)-3-(2-methylsulfanylethyl)-6-(phenylmethyl)-1,4,7-triazacyclotridecane-2,5,8-trione Openeye Name: (3S,6S)-6-benzyl-3-(2-methylsulfanylethyl)-1,4,7-triazacyclotridecane-2,5,8-trione CAS Name: (3S,6S)-3-[2-(methylthio)ethyl]-6-(phenylmethyl)-1,4,7-triazacyclotridecane-2,5,8-trione IUPAC Name: (3S,6S)-6-benzyl-3-(2-methylsulfanylethyl)-1,4,7-triazacyclotridecane-2,5,8-trione Traditional Name: (3S,6S)-6-benzyl-3-[2-(methylthio)ethyl]-1,4,7-triazacyclotridecane-2,5,8-trione Formula: C20H29N3O3S MolecularWeight: 391.52756

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC1C(=O)NCCCCCC(=O)NC(C(=O)N1)CC2=CC=CC=C2

Isomeric SMILES

CSCC[C@H]1C(=O)NCCCCCC(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2

InChI

InChI=1S/C20H29N3O3S/c1-27-13-11-16-19(25)21-12-7-3-6-10-18(24)22-17(20(26)23-16)14-15-8-4-2-5-9-15/h2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t16-,17-/m0/s1