(4S,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52S)-52-Amino-19-(3-amino-3-oxopropyl)-49-benzyl-28,37-di[(2S)-2-butanyl]-34-(carboxymethyl)-31,40-bis{3-[(diaminomethylene)amino]propyl}-16-(hydroxymethyl) -10-isobutyl-22-methyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontane-4-carboxylic acid

More details:

• Systematic name

  (4S,10S,16S,19S,22S,28S,31S,34S,37S,40S,49S,52S)-52-Amino-19-(3-amino-3-oxopropyl)-49-benzyl-28,37-di[(2S)-2-butanyl]-34-(carboxymethyl)-31,40-bis{3-[(diaminomethylene)amino]propyl}-16-(hydroxymethyl) -10-isobutyl-22-methyl-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecaazacyclotripentacontane-4-carboxylic acid

• SMILES

  CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](CSSC[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CC(=O)O)[C@@H](C)CC)CCCN=C(N)N)Cc2ccccc2)N)C(=O)O)CC(C)C)CO)CCC(=O)N)C

• Std. InChi

  InChI=1S/C70H114N24O22S2/c1-8-35(5)55-66(113)83-28-50(98)84-37(7)57(104)88-42(19-20-48(72)96)62(109)92-46(31-95)61(108)82-29-52(100)86-43(23-34(3)4)59(106)81-30-53(101)87-47(68(115)116)33-118-117-32-39(71)58(105)90-44(24-38-15-11-10-12-16-38)60(107)80-26-49(97)79-27-51(99)85-40(17-13-21-77-69(73)74)63(110)94-56(36(6)9-2)67(114)91-45(25-54(102)103)65(112)89-41(64(111)93-55)18-14-22-78-70(75)76/h10-12,15-16,34-37,39-47,55-56,95H,8-9,13-14,17-33,71H2,1-7H3,(H2,72,96)(H,79,97)(H,80,107)(H,81,106)(H,82,108)(H,83,113)(H,84,98)(H,85,99)(H,86,100)(H,87,101)(H,88,104)(H,89,112)(H,90,105)(H,91,114)(H,92,109)(H,93,111)(H,94,110)(H,102,103)(H,115,116)(H4,73,74,77)(H4,75,76,78)/t35-,36-,37-,39+,40-,41-,42-,43-,44-,45-,46-,47+,55-,56-/m0/s1

• Std. InChIKey

  MVVBMTAWECNSCX-IFFUJQLBSA-N

• Cite this record

  CSID:24685007, http://www.chemspider.com/Chemical-Structure.24685007.html (accessed 21:32, Apr 25, 2024)