3-[(2S,5S,11S,14S)-4,13-dimethyl-3,6,9,12,15,18-hexakis(oxidanylidene)-5,11,14-tris(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide

Systemtic Name: 3-[(2S,5S,11S,14S)-4,13-dimethyl-3,6,9,12,15,18-hexakis(oxidanylidene)-5,11,14-tris(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide Openeye Name: 3-[(2S,5S,11S,14S)-5,11,14-tribenzyl-4,13-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide CAS Name: 3-[(2S,5S,11S,14S)-4,13-dimethyl-3,6,9,12,15,18-hexaoxo-5,11,14-tris(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide IUPAC Name: 3-[(2S,5S,11S,14S)-5,11,14-tribenzyl-4,13-dimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propanamide Traditional Name: 3-[(2S,5S,11S,14S)-5,11,14-tribenzyl-3,6,9,12,15,18-hexaketo-4,13-dimethyl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propionamide Formula: C38H45N7O7 MolecularWeight: 711.8066

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(C(=O)NCC(=O)NC(C(=O)N(C(C(=O)NCC(=O)NC(C1=O)CCC(=O)N)CC2=CC=CC=C2)C)CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CN1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N([C@H](C(=O)NCC(=O)N[C@H](C1=O)CCC(=O)N)CC2=CC=CC=C2)C)CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C38H45N7O7/c1-44-30(21-26-14-8-4-9-15-26)35(49)41-24-34(48)43-29(20-25-12-6-3-7-13-25)38(52)45(2)31(22-27-16-10-5-11-17-27)36(50)40-23-33(47)42-28(37(44)51)18-19-32(39)46/h3-17,28-31H,18-24H2,1-2H3,(H2,39,46)(H,40,50)(H,41,49)(H,42,47)(H,43,48)/t28-,29-,30-,31-/m0/s1