N-[(2S,5S,8R,12R)-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetrakis(oxidanylidene)-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-oxidanylpiperidin-1-yl)ethanamide; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: N-[(2S,5S,8R,12R)-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetrakis(oxidanylidene)-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-oxidanylpiperidin-1-yl)ethanamide; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-hydroxy-1-piperidyl)acetamide; 2,2,2-trifluoroacetic acid CAS Name: 2-(4-hydroxy-1-piperidinyl)-N-[(2S,5S,8R,12R)-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-5,8-bis(phenylmethyl)-1,4,7,10-tetrazacyclotetradec-12-yl]acetamide; 2,2,2-trifluoroacetic acid IUPAC Name: N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-hydroxypiperidin-1-yl)acetamide; 2,2,2-trifluoroacetic acid Traditional Name: N-[(2S,5S,8R,12R)-5,8-dibenzyl-2-(1H-indol-3-ylmethyl)-3,6,11,14-tetraketo-1,4,7,10-tetrazacyclotetradec-12-yl]-2-(4-hydroxypiperidino)acetamide; 2,2,2-trifluoroacetic acid Formula: C42H48F3N7O8 MolecularWeight: 835.86783

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1O)CC(=O)NC2CC(=O)NC(C(=O)NC(C(=O)NC(CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65.C(=O)(C(F)(F)F)O

Isomeric SMILES

C1CN(CCC1O)CC(=O)N[C@@H]2CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CNC2=O)CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C40H47N7O6.C2HF3O2/c48-30-15-17-47(18-16-30)25-37(50)45-35-22-36(49)44-34(21-28-23-41-32-14-8-7-13-31(28)32)40(53)46-33(20-27-11-5-2-6-12-27)39(52)43-29(24-42-38(35)51)19-26-9-3-1-4-10-26;3-2(4,5)1(6)7/h1-14,23,29-30,33-35,41,48H,15-22,24-25H2,(H,42,51)(H,43,52)(H,44,49)(H,45,50)(H,46,53);(H,6,7)/t29-,33+,34+,35-;/m1./s1