N-[6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-6,9,12,15,18-pentakis(oxidanylidene)-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide; ethanoic acid

Systemtic Name: N-[6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-6,9,12,15,18-pentakis(oxidanylidene)-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide; ethanoic acid Openeye Name: acetic acid; 1-[19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide CAS Name: acetic acid; N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-6,9,12,15,18-pentaoxo-13,16-bis(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: acetic acid; N-[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13,16-dibenzyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: acetic acid; 1-[19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-13,16-dibenzyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[5-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide Formula: C48H69N13O13S2 MolecularWeight: 1100.27076

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)O.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N

Isomeric SMILES

CC(=O)O.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N

InChI

InChI=1S/C46H65N13O11S2.C2H4O2/c47-18-8-7-14-29(40(64)52-23-38(51)62)54-45(69)35-15-9-19-59(35)46(70)34-25-72-71-24-28(48)39(63)55-31(20-26-10-3-1-4-11-26)43(67)56-32(21-27-12-5-2-6-13-27)42(66)53-30(16-17-36(49)60)41(65)57-33(22-37(50)61)44(68)58-34;1-2(3)4/h1-6,10-13,28-35H,7-9,14-25,47-48H2,(H2,49,60)(H2,50,61)(H2,51,62)(H,52,64)(H,53,66)(H,54,69)(H,55,63)(H,56,67)(H,57,65)(H,58,68);1H3,(H,3,4)