(2s)-6-amino-2-[[2-[[2-[[(2r)-2-[[(2s)-2-[[(2s)-2-[[(2s)-6-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]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

Structural Information

Molecular Formula

C₆₆H₉₂N₁₆O₁₇S₂

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](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N

InChI

InChI=1S/C66H92N16O17S2/c1-37(69)57(89)80-51(36-101)63(95)79-49(29-38-12-3-2-4-13-38)65(97)82-27-11-18-52(82)64(96)78-48(30-40-31-70-43-15-6-5-14-42(40)43)58(90)73-34-55(86)74-44(16-7-9-25-67)60(92)76-45(23-24-56(87)88)61(93)77-47(28-39-19-21-41(83)22-20-39)62(94)81-50(35-100)59(91)72-32-53(84)71-33-54(85)75-46(66(98)99)17-8-10-26-68/h2-6,12-15,19-22,31,37,44-52,70,83,100-101H,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

KUOVAMHAQKVADI-MRGQUSFOSA-N

Compound name

(2S)-6-amino-2-[[2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-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]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]acetyl]amino]hexanoic acid

Related CIDs

• CID 16186167