General Information of the Compound
| Compound ID |
CP0515008
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| Compound Name |
(4S)-4-[[2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-2-methylpropanoyl]amino]-5-[[2-[[(2R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C73H96FN15O19S2
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| Molecular Weight |
1570.789
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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)(Cc2ccccc2F)NC(=O)[C@H](CS)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(=O)N[C@@H](CCCc2ccccc2)C(=O)N[C@H](CS)C(N)=O)cc1
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| InChI |
InChI=1S/C73H96FN15O19S2/c1-7-42-29-46(108-6)24-25-47(42)43-22-20-41(21-23-43)28-52(65(101)81-50(64(100)85-55(36-109)61(76)97)19-13-16-40-14-9-8-10-15-40)82-66(102)53(31-59(95)96)83-67(103)54(35-90)84-69(105)60(39(2)91)87-71(107)73(5,32-44-17-11-12-18-48(44)74)89-68(104)56(37-110)80-57(92)34-78-63(99)51(26-27-58(93)94)86-70(106)72(3,4)88-62(98)49(75)30-45-33-77-38-79-45/h8-12,14-15,17-18,20-25,29,33,38-39,49-56,60,90-91,109-110H,7,13,16,19,26-28,30-32,34-37,75H2,1-6H3,(H2,76,97)(H,77,79)(H,78,99)(H,80,92)(H,81,101)(H,82,102)(H,83,103)(H,84,105)(H,85,100)(H,86,106)(H,87,107)(H,88,98)(H,89,104)(H,93,94)(H,95,96)/t39-,49+,50+,51+,52+,53+,54+,55-,56+,60+,73+/m1/s1
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| InChIKey |
GCQRZOXAAZLDFW-HXEVQIOBSA-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