129176-97-2

Structural Information

Molecular Formula

C₈₆H₁₀₄Cl₂N₁₈O₁₃

SMILES

CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)N)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CC=C4)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC1=CC(=C(C=C1)Cl)Cl)N

InChI

InChI=1S/C86H104Cl2N18O13/c1-4-5-26-66(84(117)106(86(119)73-30-18-37-105(73)83(116)63(91)41-53-21-15-33-93-46-53)85(118)72-29-17-36-104(72)82(115)61(89)25-13-14-35-95-75(108)54-22-16-34-94-47-54)98-77(110)67(38-50(2)3)100-79(112)69(43-55-48-96-64-27-11-9-23-57(55)64)102-78(111)68(42-51-19-7-6-8-20-51)101-80(113)70(44-56-49-97-65-28-12-10-24-58(56)65)103-81(114)71(45-74(92)107)99-76(109)62(90)40-52-31-32-59(87)60(88)39-52/h6-12,15-16,19-24,27-28,31-34,39,46-50,61-63,66-73,96-97H,4-5,13-14,17-18,25-26,29-30,35-38,40-45,89-91H2,1-3H3,(H2,92,107)(H,95,108)(H,98,110)(H,99,109)(H,100,112)(H,101,113)(H,102,111)(H,103,114)/t61-,62-,63+,66+,67+,68+,69-,70-,71+,72+,73+/m1/s1

InChIKey

AZZJAARMZMEIHY-BBKUSFMUSA-N

Compound name

(2S)-2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-amino-6-(pyridine-3-carbonylamino)hexanoyl]pyrrolidine-2-carbonyl]-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide

Related CIDs

• CID 16131028