(2S)-1-[[(4R,7S,10S,16S,19S)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-20,20-dimethyl-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-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]-20,20-dimethyl-10-[(1R)-1-oxidanylethyl]-6,9,12,15,18-pentakis(oxidanylidene)-16-(phenylmethyl)-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)-16-benzyl-10-[(1R)-1-hydroxyethyl]-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]-20,20-dimethyl-6,9,12,15,18-pentaoxo-16-(phenylmethyl)-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)-16-benzyl-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-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-benzyl-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: C44H69N11O11S2 MolecularWeight: 992.21576

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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=CC=C2)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=CC=C2)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/C44H69N11O11S2/c1-8-23(4)33-40(63)54-34(24(5)56)41(64)50-28(19-31(45)57)37(60)52-29(43(66)55-16-12-15-30(55)39(62)49-26(17-22(2)3)36(59)48-20-32(46)58)21-67-68-44(6,7)35(47)42(65)51-27(38(61)53-33)18-25-13-10-9-11-14-25/h9-11,13-14,22-24,26-30,33-35,56H,8,12,15-21,47H2,1-7H3,(H2,45,57)(H2,46,58)(H,48,59)(H,49,62)(H,50,64)(H,51,65)(H,52,60)(H,53,61)(H,54,63)/t23-,24+,26-,27-,28-,29-,30-,33?,34-,35-/m0/s1