N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,13S,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)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]pyrrolidine-2-carboxamide

Systemtic Name: N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-1-[[(4R,7S,13S,16S)-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-16-[(4-methoxyphenyl)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]pyrrolidine-2-carboxamide Openeye Name: N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-3-methyl-butyl]-1-[(4R,7S,13S,16S)-7-(2-amino-2-oxo-ethyl)-10-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)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]pyrrolidine-2-carboxamide CAS Name: N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[[(4R,7S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-2-pyrrolidinecarboxamide IUPAC Name: N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(4R,7S,13S,16S)-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide Traditional Name: N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-3-methyl-butyl]-1-[(4R,7S,13S,16S)-7-(2-amino-2-keto-ethyl)-10-[(1R)-1-hydroxyethyl]-6,9,12,15,18-pentaketo-20,20-dimethyl-13-[(1S)-1-methylpropyl]-16-p-anisyl-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]pyrrolidine-2-carboxamide Formula: C45H70N10O12S2 MolecularWeight: 1007.2271

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSC(CC(=O)NC(C(=O)N1)CC2=CC=C(C=C2)OC)(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)[C@H]1C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSSC(CC(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)(C)C)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)[C@@H](C)O

InChI

InChI=1S/C45H70N10O12S2/c1-9-24(4)36-42(64)54-37(25(5)56)43(65)51-30(19-33(46)57)39(61)52-31(44(66)55-16-10-11-32(55)41(63)50-28(17-23(2)3)38(60)48-21-34(47)58)22-68-69-45(6,7)20-35(59)49-29(40(62)53-36)18-26-12-14-27(67-8)15-13-26/h12-15,23-25,28-32,36-37,56H,9-11,16-22H2,1-8H3,(H2,46,57)(H2,47,58)(H,48,60)(H,49,59)(H,50,63)(H,51,65)(H,52,61)(H,53,62)(H,54,64)/t24-,25+,28-,29-,30-,31-,32?,36-,37?/m0/s1