Chembl609463

Structural Information

Molecular Formula

C₉₇H₁₄₀N₂₄O₂₃S₂

SMILES

C[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCC(=O)O)CC4=CNC5=CC=CC=C54)CC(C)C)CC(C)C)CCC(=O)O)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N)CC(C)C)CC6=CNC7=CC=CC=C76

InChI

InChI=1S/C97H140N24O23S2/c1-49(2)36-70-87(134)105-46-79(124)111-73(39-57-42-101-63-25-15-12-22-60(57)63)94(141)113-68(30-32-80(125)126)90(137)119-74(40-58-43-102-64-26-16-13-23-61(58)64)91(138)108-55(10)85(132)115-75(41-59-44-103-65-27-17-14-24-62(59)65)95(142)118-72(38-51(5)6)93(140)121-76(96(143)109-54(9)83(130)107-52(7)82(100)129)47-145-146-48-77(97(144)114-69(31-33-81(127)128)89(136)117-71(37-50(3)4)92(139)116-70)120-84(131)53(8)106-78(123)45-104-86(133)66(28-18-20-34-98)112-88(135)67(110-56(11)122)29-19-21-35-99/h12-17,22-27,42-44,49-55,66-77,101-103H,18-21,28-41,45-48,98-99H2,1-11H3,(H2,100,129)(H,104,133)(H,105,134)(H,106,123)(H,107,130)(H,108,138)(H,109,143)(H,110,122)(H,111,124)(H,112,135)(H,113,141)(H,114,144)(H,115,132)(H,116,139)(H,117,136)(H,118,142)(H,119,137)(H,120,131)(H,121,140)(H,125,126)(H,127,128)/t52-,53-,54-,55-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m1/s1

InChIKey

WBUQTRBUGWQTIU-FMBRNTHFSA-N

Compound name

3-[(4S,7R,10R,13R,16R,19R,22R,28R,31R,34R,37S)-37-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]propanoyl]amino]-4-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-19-(2-carboxyethyl)-10,16,22-tris(1H-indol-3-ylmethyl)-13-methyl-7,28,31-tris(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacont-34-yl]propanoic acid

Related CIDs

• CID 16197557