N-({(1R,4S,7S,13S,19S,22R,27R,30S,33S,36S,39S,42S,45S,52R)-22-Amino-4,13,19-tris(4-aminobutyl)-42-(3-carbamimidamidopropyl)-30-(carboxymethyl)-33-(4-hydroxybenzyl)-45-(hydroxymethyl)-39-isobutyl-7-met hyl-36-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,54-pentadecaoxo-24,25,49,50-tetrathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,53-pentadecaazabicyclo[25.20.7]tetrapentacont-52-yl }carbonyl)-L-threonylglycyl-N-[(4R,7S,13S,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl] -L-serinamide

More details:

• Systematic name

  N-({(1R,4S,7S,13S,19S,22R,27R,30S,33S,36S,39S,42S,45S,52R)-22-Amino-4,13,19-tris(4-aminobutyl)-42-(3-carbamimidamidopropyl)-30-(carboxymethyl)-33-(4-hydroxybenzyl)-45-(hydroxymethyl)-39-isobutyl-7-met hyl-36-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,29,32,35,38,41,44,47,54-pentadecaoxo-24,25,49,50-tetrathia-2,5,8,11,14,17,20,28,31,34,37,40,43,46,53-pentadecaazabicyclo[25.20.7]tetrapentacont-52-yl }carbonyl)-L-threonylglycyl-N-[(4R,7S,13S,16S,19R)-7-(4-aminobutyl)-16-(3-carbamimidamidopropyl)-4-carbamoyl-13-(hydroxymethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-19-yl] -L-serinamide

• SMILES

  CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CSSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N2)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCSC)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(N)=O

• Std. InChi

  InChI=1S/C102H172N36O32S7/c1-50(2)34-63-91(161)127-62(26-33-171-5)90(160)129-64(35-53-22-24-54(143)25-23-53)92(162)130-65(36-78(148)149)93(163)135-72-46-174-172-44-55(107)82(152)124-57(17-7-11-28-104)84(154)116-38-75(145)120-56(16-6-10-27-103)83(153)115-37-74(144)119-51(3)81(151)123-59(19-9-13-30-106)89(159)134-71(97(167)132-68(43-141)95(165)125-60(87(157)128-63)20-14-31-113-101(109)110)48-176-177-49-73(137-98(72)168)99(169)138-79(52(4)142)100(170)118-40-77(147)122-67(42-140)94(164)136-70-47-175-173-45-69(80(108)150)133-86(156)58(18-8-12-29-105)121-76(146)39-117-85(155)66(41-139)131-88(158)61(126-96(70)166)21-15-32-114-102(111)112/h22-25,50-52,55-73,79,139-143H,6-21,26-49,103-107H2,1-5H3,(H2,108,150)(H,115,153)(H,116,154)(H,117,155)(H,118,170)(H,119,144)(H,120,145)(H,121,146)(H,122,147)(H,123,151)(H,124,152)(H,125,165)(H,126,166)(H,127,161)(H,128,157)(H,129,160)(H,130,162)(H,131,158)(H,132,167)(H,133,156)(H,134,159)(H,135,163)(H,136,164)(H,137,168)(H,138,169)(H,148,149)(H4,109,110,113)(H4,111,112,114)/t51-,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,79-/m0/s1

• Std. InChIKey

  ULONWJNFAHJILQ-QTBYCLKRSA-N

• Cite this record

  CSID:90663490, http://www.chemspider.com/Chemical-Structure.90663490.html (accessed 02:01, Apr 25, 2024)