Pie7

Structural Information

Molecular Formula

C₇₉H₁₀₉N₁₉O₂₂S₂

SMILES

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

InChI

InChI=1S/C79H109N19O22S2/c1-39(2)29-54(71(111)97-59(37-121)75(115)87-41(4)66(106)88-42(5)79(119)120)91-73(113)56(32-45-35-84-51-17-9-7-14-48(45)51)93-69(109)52(23-25-62(82)100)89-72(112)55(31-44-34-83-50-16-8-6-13-47(44)50)92-70(110)53(24-26-64(102)103)90-77(117)61-18-12-28-98(61)78(118)58(30-43-19-21-46(99)22-20-43)95-74(114)57(33-65(104)105)94-76(116)60(38-122)96-67(107)40(3)86-63(101)36-85-68(108)49(81)15-10-11-27-80/h6-9,13-14,16-17,19-22,34-35,39-42,49,52-61,83-84,99,121-122H,10-12,15,18,23-33,36-38,80-81H2,1-5H3,(H2,82,100)(H,85,108)(H,86,101)(H,87,115)(H,88,106)(H,89,112)(H,90,117)(H,91,113)(H,92,110)(H,93,109)(H,94,116)(H,95,114)(H,96,107)(H,97,111)(H,102,103)(H,104,105)(H,119,120)/t40-,41-,42-,49-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m1/s1

InChIKey

CTSLTSYRGHQWDU-FJOARXSOSA-N

Compound name

(4R)-5-[[(2R)-1-[[(2R)-5-amino-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(1R)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2R)-1-[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2-[[(2R)-2-[[2-[[(2R)-2,6-diaminohexanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 49771395