(4S,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-16-[(²H₅)phenylmethyl] -1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

More details:

• Systematic name

  (4S,7S,10S,13R,16S,19R)-10-(4-Aminobutyl)-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-7-[(1R)-1-hydroxyethyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(D-phenylalanylamino)-16-[(~2~H_5_)phenylmethyl] -1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamide

• SMILES

  C[C@H]([C@@H](CO)NC(=O)[C@H]1CSSC[C@@H](C(=O)N[C@@H](CC2=C([2H])C([2H])=C([2H])C([2H])=C2[2H])C(=O)N[C@H](CC3=CNC4=C3C=CC=C4)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)NC(=O)[C@@H](CC5=CC=CC=C5)N)O [2H]c1c(c(c(c(c1[2H])[2H])C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](CSSC[C@@H](C(=O)N2)NC(=O)[C@@H](Cc3ccccc3)N)C(=O)N[C@H](CO)[C@@H](C)O)[C@@H](C)O)CCCCN)Cc4c[nH]c5c4cccc5)[2H])[2H]

• Std. InChi

  InChI=1S/C49H66N10O10S2/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64)/t28-,29-,34-,36+,37+,38-,39-,40+,41-,42+/m1/s1/i4D,7D,8D,15D,16D

• Std. InChIKey

  DEQANNDTNATYII-OUHMKZBKSA-N

• Cite this record

  CSID:64855062, http://www.chemspider.com/Chemical-Structure.64855062.html (accessed 12:49, Apr 29, 2024)