D10-p3-2k

Structural Information

Molecular Formula

C₉₃H₁₃₄N₂₄O₂₄S₂

SMILES

C[C@H](C(=O)N)NC(=O)[C@@H](C)NC(=O)[C@H]1CSSC[C@H](C(=O)NCC(=O)N[C@@H](C(=O)NCC(=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)N[C@@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CNC6=CC=CC=C65)CCC(=O)O)CCC(=O)O)CCC(=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

InChI

InChI=1S/C93H134N24O24S2/c1-48(2)36-66-83(131)101-44-75(121)107-63(28-31-73(96)119)86(134)110-64(29-32-77(123)124)87(135)111-65(30-33-78(125)126)88(136)114-69(39-55-41-98-59-24-14-12-22-57(55)59)92(140)113-68(38-54-20-10-9-11-21-54)90(138)115-70(40-56-42-99-60-25-15-13-23-58(56)60)91(139)112-67(37-49(3)4)89(137)117-72(93(141)105-52(7)80(128)104-50(5)79(97)127)47-143-142-46-71(84(132)102-45-76(122)108-66)116-81(129)51(6)103-74(120)43-100-82(130)61(26-16-18-34-94)109-85(133)62(106-53(8)118)27-17-19-35-95/h9-15,20-25,41-42,48-52,61-72,98-99H,16-19,26-40,43-47,94-95H2,1-8H3,(H2,96,119)(H2,97,127)(H,100,130)(H,101,131)(H,102,132)(H,103,120)(H,104,128)(H,105,141)(H,106,118)(H,107,121)(H,108,122)(H,109,133)(H,110,134)(H,111,135)(H,112,139)(H,113,140)(H,114,136)(H,115,138)(H,116,129)(H,117,137)(H,123,124)(H,125,126)/t50-,51-,52-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1

InChIKey

WPMOCLQWAKHTOV-XHLCCFDMSA-N

Compound name

3-[(4S,7R,10R,13R,16R,19R,22R,25R,31R,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]-25-(3-amino-3-oxopropyl)-13-benzyl-19-(2-carboxyethyl)-10,16-bis(1H-indol-3-ylmethyl)-7,31-bis(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-22-yl]propanoic acid

Related CIDs

• CID 16197554