N-({(6S,9S,10S,15aS)-10-[({(3S,6S,9S,12S,15S)-12-(4-Aminobutyl)-9-benzyl-6-isobutyl-15-[(L-isoleucyl-L-alanyl)amino]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl}carbonyl)amino]-9-m ethyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl}carbonyl)-L-alanyl-N-{(2E)-1-[(2-{[(1S,4S,7S,10S,14S,17E,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-(4-hydroxyben zyl)-3,6,9,15,21,24-hexaoxo-12,19-dithia-2,5

More details:

• Systematic name

  N-({(6S,9S,10S,15aS)-10-[({(3S,6S,9S,12S,15S)-12-(4-Aminobutyl)-9-benzyl-6-isobutyl-15-[(L-isoleucyl-L-alanyl)amino]-5,8,11,14-tetraoxo-1-thia-4,7,10,13-tetraazacyclohexadecan-3-yl}carbonyl)amino]-9-m ethyl-1,4,11-trioxododecahydro-1H,9H-pyrrolo[2,1-i][1,4,7,10]thiatriazacyclotridecin-6-yl}carbonyl)-L-alanyl-N-{(2E)-1-[(2-{[(1S,4S,7S,10S,14S,17E,23S)-4-(2-amino-2-oxoethyl)-7-benzyl-23-(4-hydroxyben zyl)-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](C(=O)N[C@@H](C)C(=O)N[C@@H]1CSC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCCN)Cc2ccccc2)CC(C)C)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)N

• Std. InChi

  InChI=1S/C98H141N25O23S4/c1-9-52(5)78(102)97(145)107-54(7)81(129)118-71-48-149-49-72(121-86(134)63(38-51(3)4)113-87(135)64(39-56-22-13-11-14-23-56)114-85(133)62(112-93(71)141)27-18-20-34-100)95(143)122-79-55(8)150-50-73(109-77(127)44-105-96(144)74-28-21-36-123(74)98(79)146)91(139)106-53(6)80(128)111-61(26-17-19-33-99)84(132)110-60(10-2)82(130)104-43-76(126)108-69-47-148-46-68-83(131)103-35-37-147-45-70(94(142)116-66(89(137)119-68)41-58-29-31-59(124)32-30-58)120-90(138)67(42-75(101)125)117-88(136)65(115-92(69)140)40-57-24-15-12-16-25-57/h10-16,22-25,29-32,35,37,51-55,61-74,78-79,124H,9,17-21,26-28,33-34,36,38-50,99-100,102H2,1-8H3,(H2,101,125)(H,103,131)(H,104,130)(H,105,144)(H,106,139)(H,107,145)(H,108,126)(H,109,127)(H,110,132)(H,111,128)(H,112,141)(H,113,135)(H,114,133)(H,115,140)(H,116,142)(H,117,136)(H,118,129)(H,119,137)(H,120,138)(H,121,134)(H,122,143)/b37-35+,60-10+/t52-,53-,54-,55-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74-,78-,79+/m0/s1

• Std. InChIKey

  AHMZTHYNOXWCBS-PCUVAHMGSA-N

• Cite this record

  CSID:30808931, http://www.chemspider.com/Chemical-Structure.30808931.html (accessed 14:36, Jun 29, 2024)