General Information of the Compound
| Compound ID |
CP0509761
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| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C85H101ClN18O17
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| Molecular Weight |
1682.305
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| Canonical SMILES |
CC(C)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C85H101ClN18O17/c1-47(2)90-35-8-7-14-62(83(119)104-36-10-15-71(104)82(118)91-48(3)73(87)109)95-76(112)64(41-53-23-32-61(107)33-24-53)97-77(113)66(39-52-21-30-60(31-22-52)94-84(88)120)98-79(115)67(40-51-19-28-59(29-20-51)93-74(110)69-44-72(108)103-85(121)102-69)100-81(117)70(46-105)101-80(116)68(43-55-11-9-34-89-45-55)99-78(114)65(38-50-17-26-58(86)27-18-50)96-75(111)63(92-49(4)106)42-54-16-25-56-12-5-6-13-57(56)37-54/h5-6,9,11-13,16-34,37,45,47-48,62-71,90,105,107H,7-8,10,14-15,35-36,38-44,46H2,1-4H3,(H2,87,109)(H,91,118)(H,92,106)(H,93,110)(H,95,112)(H,96,111)(H,97,113)(H,98,115)(H,99,114)(H,100,117)(H,101,116)(H3,88,94,120)(H2,102,103,108,121)/t48-,62+,63-,64+,65-,66+,67+,68+,69+,70+,71+/m1/s1
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| InChIKey |
XVTCFOHWVBUAHP-LYBOAATDSA-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