(2s)-6-amino-2-[[2-[[2-[[(2r)-2-[[(2s)-2-[[(2s)-5-amino-2-[[(2s)-4-amino-2-[[2-[[(2s)-2-[[(2s)-1-[(2s)-2-[[(2r)-2-[[(2s)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

Structural Information

Molecular Formula

C₆₆H₈₈N₁₈O₁₆S₂

SMILES

C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N

InChI

InChI=1S/C66H88N18O16S2/c1-35(68)57(90)82-50(34-102)63(96)81-48(24-36-12-3-2-4-13-36)65(98)84-23-11-19-51(84)64(97)80-45(25-37-28-71-41-16-7-5-14-39(37)41)58(91)75-32-56(89)77-47(27-53(70)86)62(95)78-43(20-21-52(69)85)60(93)79-46(26-38-29-72-42-17-8-6-15-40(38)42)61(94)83-49(33-101)59(92)74-30-54(87)73-31-55(88)76-44(66(99)100)18-9-10-22-67/h2-8,12-17,28-29,35,43-51,71-72,101-102H,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

AUKYQJSRDBZDFI-CTHTTXDKSA-N

Compound name

(2S)-6-amino-2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

Related CIDs

• CID 16186169