(2S)-N-[(2S)-6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-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]pyrrolidine-2-carboxamide

Systemtic Name: (2S)-N-[(2S)-6-azanyl-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-1-oxidanylidene-hexan-2-yl]-1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-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]pyrrolidine-2-carboxamide Openeye Name: (2S)-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10-(3-amino-3-oxo-propyl)-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)-5-amino-1-[(2-amino-2-oxo-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide CAS Name: (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-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]-2-pyrrolidinecarboxamide IUPAC Name: (2S)-N-[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]-1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-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)-19-amino-7-(2-amino-2-keto-ethyl)-10-(3-amino-3-keto-propyl)-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)-5-amino-1-[(2-amino-2-keto-ethyl)carbamoyl]pentyl]pyrrolidine-2-carboxamide Formula: C43H67N13O12S2 MolecularWeight: 1022.20198

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

InChI

InChI=1S/C43H67N13O12S2/c1-3-22(2)35-42(67)51-27(13-14-32(46)58)38(63)53-29(18-33(47)59)39(64)54-30(21-70-69-20-25(45)36(61)52-28(40(65)55-35)17-23-9-11-24(57)12-10-23)43(68)56-16-6-8-31(56)41(66)50-26(7-4-5-15-44)37(62)49-19-34(48)60/h9-12,22,25-31,35,57H,3-8,13-21,44-45H2,1-2H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,67)(H,52,61)(H,53,63)(H,54,64)(H,55,65)/t22-,25-,26-,27-,28-,29-,30-,31-,35?/m0/s1