Ac-demeecashlpyk

Structural Information

Molecular Formula

C₆₇H₁₀₀N₁₆O₂₅S₂

SMILES

C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C

InChI

InChI=1S/C67H100N16O25S2/c1-33(2)25-47(66(106)83-23-8-10-50(83)65(105)79-44(26-36-11-13-38(86)14-12-36)60(100)77-43(67(107)108)9-6-7-22-68)80-61(101)45(27-37-29-69-32-70-37)78-63(103)48(30-84)81-55(95)34(3)71-64(104)49(31-109)82-58(98)41(17-20-53(91)92)73-56(96)39(15-18-51(87)88)74-59(99)42(21-24-110-5)76-57(97)40(16-19-52(89)90)75-62(102)46(28-54(93)94)72-35(4)85/h11-14,29,32-34,39-50,84,86,109H,6-10,15-28,30-31,68H2,1-5H3,(H,69,70)(H,71,104)(H,72,85)(H,73,96)(H,74,99)(H,75,102)(H,76,97)(H,77,100)(H,78,103)(H,79,105)(H,80,101)(H,81,95)(H,82,98)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,107,108)/t34-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

InChIKey

HFHHCEOEQKFDBA-JRHAAMDZSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoic acid

Related CIDs

• CID 16186499