(2S,5S,8R,12S)-12-azanyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-5-(phenylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: (2S,5S,8R,12S)-12-azanyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-5-(phenylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: (2S,5S,8R,12S)-12-amino-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone; 2,2,2-trifluoroacetic acid CAS Name: (2S,5S,8R,12S)-12-amino-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-5-(phenylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone; 2,2,2-trifluoroacetic acid IUPAC Name: (2S,5S,8R,12S)-12-amino-5-benzyl-8-[(3,4-dichlorophenyl)methyl]-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-tetrone; 2,2,2-trifluoroacetic acid Traditional Name: (2S,5S,8R,12S)-12-amino-5-benzyl-8-(3,4-dichlorobenzyl)-2-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazacyclotetradecane-3,6,11,14-diquinone; 2,2,2-trifluoroacetic acid Formula: C35H35Cl2F3N6O6 MolecularWeight: 763.59021

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(=O)NCC(NC(=O)C(NC(=O)C(NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC(=C(C=C5)Cl)Cl)N.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1[C@@H](C(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC(=C(C=C5)Cl)Cl)N.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C33H34Cl2N6O4.C2HF3O2/c34-24-11-10-20(13-25(24)35)12-22-18-38-31(43)26(36)16-30(42)40-29(15-21-17-37-27-9-5-4-8-23(21)27)33(45)41-28(32(44)39-22)14-19-6-2-1-3-7-19;3-2(4,5)1(6)7/h1-11,13,17,22,26,28-29,37H,12,14-16,18,36H2,(H,38,43)(H,39,44)(H,40,42)(H,41,45);(H,6,7)/t22-,26+,28+,29+;/m1./s1