prop-2-enyl (2S,5S,8R,11S)-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-3,6,9,13-tetrakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10-tetrazacyclotridecane-11-carboxylate

Systemtic Name: prop-2-enyl (2S,5S,8R,11S)-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-3,6,9,13-tetrakis(oxidanylidene)-5-(phenylmethyl)-1,4,7,10-tetrazacyclotridecane-11-carboxylate Openeye Name: allyl (2S,5S,8R,11S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridecane-11-carboxylate CAS Name: (2S,5S,8R,11S)-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-3,6,9,13-tetraoxo-5-(phenylmethyl)-1,4,7,10-tetrazacyclotridecane-11-carboxylic acid prop-2-enyl ester IUPAC Name: prop-2-enyl (2S,5S,8R,11S)-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridecane-11-carboxylate Traditional Name: (2S,5S,8R,11S)-5-benzyl-8-(3,4-dichlorobenzyl)-2-(1H-indol-3-ylmethyl)-3,6,9,13-tetraketo-1,4,7,10-tetrazacyclotridecane-11-carboxylic acid allyl ester Formula: C36H35Cl2N5O6 MolecularWeight: 704.599

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Descriptors Computed from Structure

Canonical SMILES:

C=CCOC(=O)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC(=C(C=C2)Cl)Cl)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54

Isomeric SMILES

C=CCOC(=O)[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC(=C(C=C2)Cl)Cl)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54

InChI

InChI=1S/C36H35Cl2N5O6/c1-2-14-49-36(48)31-19-32(44)40-30(18-23-20-39-27-11-7-6-10-24(23)27)35(47)41-28(16-21-8-4-3-5-9-21)33(45)42-29(34(46)43-31)17-22-12-13-25(37)26(38)15-22/h2-13,15,20,28-31,39H,1,14,16-19H2,(H,40,44)(H,41,47)(H,42,45)(H,43,46)/t28-,29+,30-,31-/m0/s1