(2S,5R,8S,11S)-11-Amino-2,8-bis(4-aminobutyl)-18-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-(4-hydroxybenzyl)-11-(1H-indol-3-ylmethyl)-17-isopropyl-4-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,1 3,16-hexaazacyclooctadecan-2-yl]-4,7,10,14-tetraoxo-5-(sulfanylmethyl)-16-thia-3,6,9,13-tetraazaoctadecan-1-amide trifluoroacetate (1:1)

More details:

• Systematic name

  (2S,5R,8S,11S)-11-Amino-2,8-bis(4-aminobutyl)-18-[(2S,5S,8S,11R,14S,17S)-14-(4-aminobutyl)-5-benzyl-8-(4-hydroxybenzyl)-11-(1H-indol-3-ylmethyl)-17-isopropyl-4-methyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,1 3,16-hexaazacyclooctadecan-2-yl]-4,7,10,14-tetraoxo-5-(sulfanylmethyl)-16-thia-3,6,9,13-tetraazaoctadecan-1-amide trifluoroacetate (1:1) (non-preferred name)

• SMILES

  CC(C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)Cc5ccccc5)C)CCSCC(=O)NC[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N)N.C(=O)(C(F)(F)F)O

• Std. InChi

  InChI=1S/C65H96N16O12S2.C2HF3O2/c1-38(2)55-64(92)76-49(26-30-95-37-54(83)72-35-44(69)57(85)74-47(20-10-13-28-67)58(86)79-52(36-94)62(90)73-46(56(70)84)19-9-12-27-66)65(93)81(3)53(32-39-15-5-4-6-16-39)63(91)78-50(31-40-22-24-42(82)25-23-40)60(88)77-51(33-41-34-71-45-18-8-7-17-43(41)45)61(89)75-48(59(87)80-55)21-11-14-29-68;3-2(4,5)1(6)7/h4-8,15-18,22-25,34,38,44,46-53,55,71,82,94H,9-14,19-21,26-33,35-37,66-69H2,1-3H3,(H2,70,84)(H,72,83)(H,73,90)(H,74,85)(H,75,89)(H,76,92)(H,77,88)(H,78,91)(H,79,86)(H,80,87);(H,6,7)/t44-,46-,47-,48-,49-,50-,51+,52-,53-,55-;/m0./s1

• Std. InChIKey

  ULBLQSNGKAZIES-KTABZWLNSA-N

• Cite this record

  CSID:32702233, http://www.chemspider.com/Chemical-Structure.32702233.html (accessed 08:00, Apr 29, 2024)