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

Systemtic Name: 1-[[19-azanyl-7,10-bis(2-azanyl-2-oxidanylidene-ethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyrrolidine-2-carboxamide Openeye Name: 1-[19-amino-7,10-bis(2-amino-2-oxo-ethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxo-ethyl)carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide CAS Name: 1-[[19-amino-7,10-bis(2-amino-2-oxoethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: 1-[19-amino-7,10-bis(2-amino-2-oxoethyl)-13-benzyl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide Traditional Name: 1-[19-amino-7,10-bis(2-amino-2-keto-ethyl)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[1-[(2-amino-2-keto-ethyl)carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide Formula: C44H60N12O12S2 MolecularWeight: 1013.1504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N

Isomeric SMILES

CC(C)C(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N

InChI

InChI=1S/C44H60N12O12S2/c1-22(2)36(43(67)49-19-35(48)60)55-42(66)32-9-6-14-56(32)44(68)31-21-70-69-20-26(45)37(61)50-27(16-24-10-12-25(57)13-11-24)38(62)51-28(15-23-7-4-3-5-8-23)39(63)52-29(17-33(46)58)40(64)53-30(18-34(47)59)41(65)54-31/h3-5,7-8,10-13,22,26-32,36,57H,6,9,14-21,45H2,1-2H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,67)(H,50,61)(H,51,62)(H,52,63)(H,53,64)(H,54,65)(H,55,66)