General Information of the Compound
| Compound ID |
CP0394893
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| Compound Name |
(4S)-4-[[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[2-[[2-[[2-[[(2S)-1-[[(2R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2,6-difluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C104H144F2N24O32S2
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| Molecular Weight |
2344.562
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2c(F)cccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(O)=O)C(C)(C)S)C(C)(C)S)cc1
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| InChI |
InChI=1S/C104H144F2N24O32S2/c1-13-58-37-61(162-12)31-32-62(58)59-29-27-57(28-30-59)36-69(91(150)119-67(25-17-22-56-20-15-14-16-21-56)90(149)128-84(102(7,8)163)97(156)114-44-76(137)111-46-77(138)116-52(3)87(146)118-51(2)86(145)112-43-75(136)109-42-74(135)110-45-78(139)117-53(4)88(147)127-85(103(9,10)164)98(157)124-72(49-132)100(159)160)121-92(151)70(39-81(143)144)122-93(152)71(48-131)123-95(154)82(54(5)133)126-101(161)104(11,40-63-64(105)23-18-24-65(63)106)129-96(155)83(55(6)134)125-79(140)47-113-89(148)68(33-34-80(141)142)120-94(153)73-26-19-35-130(73)99(158)66(107)38-60-41-108-50-115-60/h14-16,18,20-21,23-24,27-32,37,41,50-55,66-73,82-85,131-134,163-164H,13,17,19,22,25-26,33-36,38-40,42-49,107H2,1-12H3,(H,108,115)(H,109,136)(H,110,135)(H,111,137)(H,112,145)(H,113,148)(H,114,156)(H,116,138)(H,117,139)(H,118,146)(H,119,150)(H,120,153)(H,121,151)(H,122,152)(H,123,154)(H,124,157)(H,125,140)(H,126,161)(H,127,147)(H,128,149)(H,129,155)(H,141,142)(H,143,144)(H,159,160)/t51-,52-,53-,54+,55+,66-,67-,68-,69-,70-,71-,72-,73-,82-,83-,84+,85+,104-/m0/s1
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| InChIKey |
BZLFKKMHQPPZOI-ZAFIYQHQSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound