(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]-31,40-bis{3-[(diaminomethylene)amino]propyl}-16-(hydroxymethyl)-10-isobutyl-22,34- dimethyl-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]-31,40-bis{3-[(diaminomethylene)amino]propyl}-16-(hydroxymethyl)-10-isobutyl-22,34- dimethyl-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)C)[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/C69H114N24O20S2/c1-9-35(5)54-65(110)82-28-50(97)83-37(7)56(101)89-43(20-21-48(71)95)62(107)91-46(31-94)61(106)81-29-52(99)86-44(24-34(3)4)59(104)80-30-53(100)87-47(67(112)113)33-115-114-32-40(70)58(103)90-45(25-39-16-12-11-13-17-39)60(105)79-26-49(96)78-27-51(98)85-41(18-14-22-76-68(72)73)63(108)93-55(36(6)10-2)66(111)84-38(8)57(102)88-42(64(109)92-54)19-15-23-77-69(74)75/h11-13,16-17,34-38,40-47,54-55,94H,9-10,14-15,18-33,70H2,1-8H3,(H2,71,95)(H,78,96)(H,79,105)(H,80,104)(H,81,106)(H,82,110)(H,83,97)(H,84,111)(H,85,98)(H,86,99)(H,87,100)(H,88,102)(H,89,101)(H,90,103)(H,91,107)(H,92,109)(H,93,108)(H,112,113)(H4,72,73,76)(H4,74,75,77)/t35-,36-,37-,38-,40+,41-,42-,43-,44-,45-,46-,47+,54-,55-/m0/s1

• Std. InChIKey

  BFCFDUDISIBVNN-BVXMOABCSA-N

• Cite this record

  CSID:24685025, http://www.chemspider.com/Chemical-Structure.24685025.html (accessed 20:58, Apr 18, 2024)