(2s)-6-amino-2-[[2-[[2-[[(3s,6r,11r,14s,17s,20s,26s,29s)-20-(2-amino-2-oxo-ethyl)-6-[[(2s)-2-aminopropanoyl]amino]-3-benzyl-17-[(1r)-1-hydroxyethyl]-14,26-bis(1h-indol-3-ylmethyl)-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-11-carbonyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

Structural Information

Molecular Formula

C₆₅H₈₅N₁₇O₁₆S₂

SMILES

C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC(=O)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)[C@H](C)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)CC6=CNC7=CC=CC=C76)O

InChI

InChI=1S/C65H85N17O16S2/c1-34(67)56(88)79-49-33-100-99-32-48(58(90)72-29-52(85)71-30-53(86)74-43(65(97)98)19-10-11-21-66)80-59(91)45(25-38-28-70-42-18-9-7-16-40(38)42)77-63(95)55(35(2)83)81-60(92)46(26-51(68)84)75-54(87)31-73-57(89)44(24-37-27-69-41-17-8-6-15-39(37)41)76-62(94)50-20-12-22-82(50)64(96)47(78-61(49)93)23-36-13-4-3-5-14-36/h3-9,13-18,27-28,34-35,43-50,55,69-70,83H,10-12,19-26,29-33,66-67H2,1-2H3,(H2,68,84)(H,71,85)(H,72,90)(H,73,89)(H,74,86)(H,75,87)(H,76,94)(H,77,95)(H,78,93)(H,79,88)(H,80,91)(H,81,92)(H,97,98)/t34-,35+,43-,44-,45-,46-,47-,48-,49-,50-,55-/m0/s1

InChIKey

ACCOJKASTBHAFI-SNWRRENISA-N

Compound name

(2S)-6-amino-2-[[2-[[2-[[(3S,6R,11R,14S,17S,20S,26S,29S)-20-(2-amino-2-oxoethyl)-6-[[(2S)-2-aminopropanoyl]amino]-3-benzyl-17-[(1R)-1-hydroxyethyl]-14,26-bis(1H-indol-3-ylmethyl)-2,5,13,16,19,22,25,28-octaoxo-8,9-dithia-1,4,12,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-11-carbonyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

Related CIDs

• CID 16186164