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

Systemtic Name: (2S)-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,10S,16S,19R)-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-19-oxidanyl-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,16S,19R)-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[[(4R,7S,10S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,10S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-19-hydroxy-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,16S,19R)-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-19-hydroxy-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]pyrrolidine-2-carboxamide Formula: C43H65N11O13S2 MolecularWeight: 1008.1721

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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)O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

Isomeric SMILES

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

InChI

InChI=1S/C43H65N11O13S2/c1-5-22(4)35-42(66)48-25(12-13-32(44)57)37(61)49-28(17-33(45)58)38(62)52-29(19-68-69-20-31(56)41(65)51-27(39(63)53-35)16-23-8-10-24(55)11-9-23)43(67)54-14-6-7-30(54)40(64)50-26(15-21(2)3)36(60)47-18-34(46)59/h8-11,21-22,25-31,35,55-56H,5-7,12-20H2,1-4H3,(H2,44,57)(H2,45,58)(H2,46,59)(H,47,60)(H,48,66)(H,49,61)(H,50,64)(H,51,65)(H,52,62)(H,53,63)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1