(2S)-1-[[(4R,7S,10S,16S,19S)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-1-[[(4R,7S,10S,16S,19S)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,16S,19S)-19-amino-7-(2-amino-2-oxo-ethyl)-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-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)-1-[[(4R,7S,10S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-1-[(4R,7S,10S,16S,19S)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide Traditional Name: (2S)-1-[(4R,7S,10S,16S,19S)-19-amino-7-(2-amino-2-keto-ethyl)-16-(4-hydroxybenzyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaketo-20,20-dimethyl-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: C44H69N11O12S2 MolecularWeight: 1008.21516

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Descriptors Computed from Structure

Canonical SMILES:

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

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)N)(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O

InChI

InChI=1S/C44H69N11O12S2/c1-8-22(4)33-40(64)54-34(23(5)56)41(65)50-28(18-31(45)58)37(61)52-29(43(67)55-15-9-10-30(55)39(63)49-26(16-21(2)3)36(60)48-19-32(46)59)20-68-69-44(6,7)35(47)42(66)51-27(38(62)53-33)17-24-11-13-25(57)14-12-24/h11-14,21-23,26-30,33-35,56-57H,8-10,15-20,47H2,1-7H3,(H2,45,58)(H2,46,59)(H,48,60)(H,49,63)(H,50,65)(H,51,66)(H,52,61)(H,53,62)(H,54,64)/t22-,23+,26-,27-,28-,29-,30-,33?,34-,35-/m0/s1