N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-dipropyl-7-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoxaline-2-carboxamide

Systemtic Name: N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-dipropyl-7-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoxaline-2-carboxamide Openeye Name: N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-dipropyl-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoxaline-2-carboxamide CAS Name: N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-7-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-dipropyl-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]-2-quinoxalinecarboxamide IUPAC Name: N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-dipropyl-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoxaline-2-carboxamide Traditional Name: N-[3,6,10,13,16,19,23,26-octaketo-4,17-dimethyl-11,24-dipropyl-7-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-20-yl]quinoxaline-2-carboxamide Formula: C46H54N12O12S2 MolecularWeight: 1031.12416

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC1C(=O)OCC(C(=O)NC(C(=O)NC2CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(COC(=O)C(NC2=O)CCC)NC(=O)C3=NC4=CC=CC=C4N=C3)C)C)NC(=O)C5=NC6=CC=CC=C6N=C5

Isomeric SMILES

CCCC1C(=O)OCC(C(=O)NC(C(=O)NC2CSSCC(C(=O)N1)NC(=O)C(NC(=O)C(COC(=O)C(NC2=O)CCC)NC(=O)C3=NC4=CC=CC=C4N=C3)C)C)NC(=O)C5=NC6=CC=CC=C6N=C5

InChI

InChI=1S/C46H54N12O12S2/c1-5-11-29-45(67)69-19-33(55-39(61)31-17-47-25-13-7-9-15-27(25)51-31)41(63)49-24(4)38(60)58-36-22-72-71-21-35(43(65)53-29)57-37(59)23(3)50-42(64)34(20-70-46(68)30(12-6-2)54-44(36)66)56-40(62)32-18-48-26-14-8-10-16-28(26)52-32/h7-10,13-18,23-24,29-30,33-36H,5-6,11-12,19-22H2,1-4H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)(H,57,59)(H,58,60)