1-[[19-azanyl-7,10-bis(2-azanyl-2-oxidanylidene-ethyl)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-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)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-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)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-sec-butyl-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)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-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-butan-2-yl-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)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-sec-butyl-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: C41H62N12O12S2 MolecularWeight: 979.13418

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

Isomeric SMILES

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(C(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

InChI

InChI=1S/C41H62N12O12S2/c1-5-20(4)33-40(64)49-26(15-30(44)56)35(59)48-25(14-29(43)55)36(60)50-27(41(65)53-12-6-7-28(53)38(62)51-32(19(2)3)39(63)46-16-31(45)57)18-67-66-17-23(42)34(58)47-24(37(61)52-33)13-21-8-10-22(54)11-9-21/h8-11,19-20,23-28,32-33,54H,5-7,12-18,42H2,1-4H3,(H2,43,55)(H2,44,56)(H2,45,57)(H,46,63)(H,47,58)(H,48,59)(H,49,64)(H,50,60)(H,51,62)(H,52,61)