1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-(2-methylpropyl)-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: 1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylidene-ethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-(2-methylpropyl)-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: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-16-[(4-hydroxyphenyl)methyl]-10-isobutyl-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: 1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-(2-methylpropyl)-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: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-20,20-dimethyl-10-(2-methylpropyl)-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: 1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-16-(4-hydroxybenzyl)-10-isobutyl-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: C46H73N11O11S2 MolecularWeight: 1020.26892

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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)CC(C)C

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)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(C)C

InChI

InChI=1S/C46H73N11O11S2/c1-9-25(6)36-43(66)53-29(18-24(4)5)39(62)51-31(20-34(47)59)40(63)55-32(45(68)57-16-10-11-33(57)42(65)52-28(17-23(2)3)38(61)50-21-35(48)60)22-69-70-46(7,8)37(49)44(67)54-30(41(64)56-36)19-26-12-14-27(58)15-13-26/h12-15,23-25,28-33,36-37,58H,9-11,16-22,49H2,1-8H3,(H2,47,59)(H2,48,60)(H,50,61)(H,51,62)(H,52,65)(H,53,66)(H,54,67)(H,55,63)(H,56,64)/t25-,28-,29-,30-,31-,32-,33?,36?,37+/m0/s1