N-({(6R,9S,10S,15aS)-10-[({(3R,6S,9S,12S,15S)-12-(4-Aminobutyl)-9-benzyl-6-[(2S)-2-butanyl]-15-[(L-isoleucyl-L-alanyl)amino]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl}carbonyl)am ino]-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl}carbonyl)-L-alanyl-N-{(2Z)-1-[(2-{[(1S,4S,7S,10S,14R,17Z,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-(4-hy droxybenzyl)-3,6,9,15,21,24-hexaoxo-12,19-di

More details:

• Systematic name

  N-({(6R,9S,10S,15aS)-10-[({(3R,6S,9S,12S,15S)-12-(4-Aminobutyl)-9-benzyl-6-[(2S)-2-butanyl]-15-[(L-isoleucyl-L-alanyl)amino]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl}carbonyl)am ino]-9-methyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl}carbonyl)-L-alanyl-N-{(2Z)-1-[(2-{[(1S,4S,7S,10S,14R,17Z,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-(4-hy droxybenzyl)-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5,8,16,22,25-hexaazabicyclo[12.6.5]pentacos-17-en-10-yl]amino}-2-oxoethyl)amino]-1-oxo-2-buten-2-yl}-L-lysinamide

• SMILES

  CC[C@H](C)[C@H]1C(=O)N[C@@H](CSC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)Cc2ccccc2)CCCCN)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N)C(=O)N[C@@H]3[C@@H](SC[C@H](NC(=O)CNC(=O)[C@@H]4CCCN4C3=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N/C(=C\C)/C(=O)NCC(=O)N[C@@H]5CSC[C@H]6C(=O)N/C=C\SC[C@H](C(=O)N[C@H](C(=O)N6)Cc7ccc(cc7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)Cc8ccccc8)CC(=O)N)C

• Std. InChi

  InChI=1S/C98H141N25O23S4/c1-9-51(4)77(102)96(144)107-54(7)81(129)117-70-48-149-49-71(120-97(145)78(52(5)10-2)121-89(137)65(40-57-25-16-13-17-26-57)113-85(133)62(112-92(70)140)28-19-21-35-100)94(142)122-79-55(8)150-50-72(109-76(127)44-105-95(143)73-29-22-37-123(73)98(79)146)90(138)106-53(6)80(128)111-61(27-18-20-34-99)84(132)110-60(11-3)82(130)104-43-75(126)108-68-47-148-46-67-83(131)103-36-38-147-45-69(93(141)115-64(87(135)118-67)41-58-30-32-59(124)33-31-58)119-88(136)66(42-74(101)125)116-86(134)63(114-91(68)139)39-56-23-14-12-15-24-56/h11-17,23-26,30-33,36,38,51-55,61-73,77-79,124H,9-10,18-22,27-29,34-35,37,39-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,143)(H,106,138)(H,107,144)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,140)(H,113,133)(H,114,139)(H,115,141)(H,116,134)(H,117,129)(H,118,135)(H,119,136)(H,120,145)(H,121,137)(H,122,142)/b38-36-,60-11-/t51-,52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72-,73-,77-,78-,79+/m0/s1

• Std. InChIKey

  CXTXHTVXPMOOSW-JUEJINBGSA-N

• Cite this record

  CSID:28533703, http://www.chemspider.com/Chemical-Structure.28533703.html (accessed 19:07, May 18, 2024)