General Information of the Compound
| Compound ID |
CP0472636
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| Compound Name |
(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-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 |
C74H98FN15O19S2
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| Molecular Weight |
1584.816
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@](C)(Cc2ccccc2F)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)C(C)(C)NC(=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](CS)C(N)=O)cc1
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| InChI |
InChI=1S/C74H98FN15O19S2/c1-8-43-30-47(109-7)25-26-48(43)44-23-21-42(22-24-44)29-53(66(102)81-51(65(101)84-55(36-110)62(77)98)20-14-17-41-15-10-9-11-16-41)82-67(103)54(32-59(96)97)83-68(104)56(37-111)85-69(105)60(39(2)91)88-72(108)74(6,33-45-18-12-13-19-49(45)75)90-70(106)61(40(3)92)87-57(93)35-79-64(100)52(27-28-58(94)95)86-71(107)73(4,5)89-63(99)50(76)31-46-34-78-38-80-46/h9-13,15-16,18-19,21-26,30,34,38-40,50-56,60-61,91-92,110-111H,8,14,17,20,27-29,31-33,35-37,76H2,1-7H3,(H2,77,98)(H,78,80)(H,79,100)(H,81,102)(H,82,103)(H,83,104)(H,84,101)(H,85,105)(H,86,107)(H,87,93)(H,88,108)(H,89,99)(H,90,106)(H,94,95)(H,96,97)/t39-,40-,50+,51+,52+,53+,54+,55-,56+,60+,61+,74+/m1/s1
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| InChIKey |
FBLPGYNYRACILM-GASOIMOHSA-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