D10-p12-2k

Structural Information

Molecular Formula

C₉₃H₁₄₁N₂₅O₂₂S₂

SMILES

C[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@@H]3C(=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)CC4=CNC5=CC=CC=C54)CCC(=O)O)CCCCN)CC(=O)N)CC(C)C)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/C93H141N25O22S2/c1-48(2)38-65-87(134)115-70(90(137)105-52(7)78(125)103-50(5)77(98)124)46-141-142-47-71(116-79(126)51(6)102-75(121)45-101-81(128)61(26-14-17-33-94)107-82(129)62(106-54(9)119)27-15-18-34-95)92(139)118-37-21-30-73(118)93(140)117-36-20-29-72(117)91(138)114-66(39-49(3)4)86(133)113-69(42-74(97)120)89(136)108-63(28-16-19-35-96)83(130)109-64(31-32-76(122)123)84(131)112-67(40-55-43-99-59-24-12-10-22-57(55)59)85(132)104-53(8)80(127)110-68(88(135)111-65)41-56-44-100-60-25-13-11-23-58(56)60/h10-13,22-25,43-44,48-53,61-73,99-100H,14-21,26-42,45-47,94-96H2,1-9H3,(H2,97,120)(H2,98,124)(H,101,128)(H,102,121)(H,103,125)(H,104,132)(H,105,137)(H,106,119)(H,107,129)(H,108,136)(H,109,130)(H,110,127)(H,111,135)(H,112,131)(H,113,133)(H,114,138)(H,115,134)(H,116,126)(H,122,123)/t50-,51-,52-,53-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m1/s1

InChIKey

MERVXUPAGPFBJU-BXUSUGGYSA-N

Compound name

3-[(3R,9S,14S,17R,20R,23R,26R,29R,32R,35R,38R,41R)-9-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-acetamido-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]acetyl]amino]propanoyl]amino]-32-(4-aminobutyl)-35-(2-amino-2-oxoethyl)-14-[[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-20,26-bis(1H-indol-3-ylmethyl)-23-methyl-17,38-bis(2-methylpropyl)-2,8,16,19,22,25,28,31,34,37,40-undecaoxo-11,12-dithia-1,7,15,18,21,24,27,30,33,36,39-undecazatricyclo[39.3.0.03,7]tetratetracontan-29-yl]propanoic acid

Related CIDs

• CID 16197563