(2s)-6-amino-2-[[2-[[2-[[(3s,6r,11r,14s,17s,20s,26s,29s)-20-(4-aminobutyl)-6-[[(2s)-2-aminopropanoyl]amino]-3-benzyl-17-(2-carboxyethyl)-14-[(4-hydroxyphenyl)methyl]-26-(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

C₆₆H₉₀N₁₆O₁₇S₂

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)CCCCN)CCC(=O)O)CC6=CC=C(C=C6)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N

InChI

InChI=1S/C66H90N16O17S2/c1-37(69)57(89)80-51-36-101-100-35-50(59(91)72-32-53(84)71-33-54(85)75-46(66(98)99)17-8-10-26-68)81-62(94)47(28-39-19-21-41(83)22-20-39)77-61(93)45(23-24-56(87)88)76-60(92)44(16-7-9-25-67)74-55(86)34-73-58(90)48(30-40-31-70-43-15-6-5-14-42(40)43)78-64(96)52-18-11-27-82(52)65(97)49(79-63(51)95)29-38-12-3-2-4-13-38/h2-6,12-15,19-22,31,37,44-52,70,83H,7-11,16-18,23-30,32-36,67-69H2,1H3,(H,71,84)(H,72,91)(H,73,90)(H,74,86)(H,75,85)(H,76,92)(H,77,93)(H,78,96)(H,79,95)(H,80,89)(H,81,94)(H,87,88)(H,98,99)/t37-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

InChIKey

ABSAHMSJSBDEFH-MRGQUSFOSA-N

Compound name

(2S)-6-amino-2-[[2-[[2-[[(3S,6R,11R,14S,17S,20S,26S,29S)-20-(4-aminobutyl)-6-[[(2S)-2-aminopropanoyl]amino]-3-benzyl-17-(2-carboxyethyl)-14-[(4-hydroxyphenyl)methyl]-26-(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 16186166