General Information of the Compound
| Compound ID |
CP0384982
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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-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-5-phenylpentan-2-yl]amino]-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-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 |
C69H91FN14O16S2
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| Molecular Weight |
1455.701
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| Canonical SMILES |
CCc1cc(OC)ccc1-c1ccc(C[C@H](NC(=O)[C@H](CS)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(N)=O)cc1
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| InChI |
InChI=1S/C69H91FN14O16S2/c1-7-41-29-45(100-6)24-25-46(41)42-22-20-40(21-23-42)28-51(61(93)77-49(58(72)90)19-13-16-39-14-9-8-10-15-39)78-63(95)53(35-101)80-62(94)52(34-85)79-65(97)57(38(2)86)82-67(99)69(5,31-43-17-11-12-18-47(43)70)84-64(96)54(36-102)76-55(87)33-74-60(92)50(26-27-56(88)89)81-66(98)68(3,4)83-59(91)48(71)30-44-32-73-37-75-44/h8-12,14-15,17-18,20-25,29,32,37-38,48-54,57,85-86,101-102H,7,13,16,19,26-28,30-31,33-36,71H2,1-6H3,(H2,72,90)(H,73,75)(H,74,92)(H,76,87)(H,77,93)(H,78,95)(H,79,97)(H,80,94)(H,81,98)(H,82,99)(H,83,91)(H,84,96)(H,88,89)/t38-,48+,49+,50+,51+,52+,53+,54+,57+,69+/m1/s1
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| InChIKey |
PTPFTVYZISIYCE-IJVULZQCSA-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