(2s)-6-amino-2-[[2-[[2-[[(3s,6r,11r,14s,17s,20s,26s,29s)-20-(2-amino-2-oxo-ethyl)-17-(3-amino-3-oxo-propyl)-6-[[(2s)-2-aminopropanoyl]amino]-3-benzyl-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

C₆₆H₈₆N₁₈O₁₆S₂

SMILES

C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC1=O)CC3=CC=CC=C3)CC4=CNC5=CC=CC=C54)CC(=O)N)CCC(=O)N)CC6=CNC7=CC=CC=C76)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N

InChI

InChI=1S/C66H86N18O16S2/c1-35(68)57(90)82-50-34-102-101-33-49(59(92)74-30-54(87)73-31-55(88)76-44(66(99)100)18-9-10-22-67)83-61(94)46(26-38-29-72-42-17-8-6-15-40(38)42)79-60(93)43(20-21-52(69)85)78-62(95)47(27-53(70)86)77-56(89)32-75-58(91)45(25-37-28-71-41-16-7-5-14-39(37)41)80-64(97)51-19-11-23-84(51)65(98)48(81-63(50)96)24-36-12-3-2-4-13-36/h2-8,12-17,28-29,35,43-51,71-72H,9-11,18-27,30-34,67-68H2,1H3,(H2,69,85)(H2,70,86)(H,73,87)(H,74,92)(H,75,91)(H,76,88)(H,77,89)(H,78,95)(H,79,93)(H,80,97)(H,81,96)(H,82,90)(H,83,94)(H,99,100)/t35-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

InChIKey

ULLMGDILWBLEGH-CTHTTXDKSA-N

Compound name

(2S)-6-amino-2-[[2-[[2-[[(3S,6R,11R,14S,17S,20S,26S,29S)-20-(2-amino-2-oxoethyl)-17-(3-amino-3-oxopropyl)-6-[[(2S)-2-aminopropanoyl]amino]-3-benzyl-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 16186168