General Information of the Compound
| Compound ID |
CP0404679
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| Compound Name |
(2S)-2-[[(2S)-2-[[(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-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-N'-methylbutanediamide
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| Structure |
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| Formula |
C81H100ClN19O17
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| Molecular Weight |
1647.26
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| Canonical SMILES |
CNC(=O)C[C@H](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)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C81H100ClN19O17/c1-44(2)87-32-9-8-15-57(79(116)101-33-11-16-66(101)78(115)88-45(3)69(83)106)92-76(113)63(40-67(104)85-5)97-74(111)60(36-49-22-29-56(30-23-49)91-80(84)117)94-73(110)61(37-48-20-27-55(28-21-48)90-70(107)64-41-68(105)100-81(118)99-64)96-77(114)65(43-102)98-75(112)62(39-51-12-10-31-86-42-51)95-72(109)59(35-47-18-25-54(82)26-19-47)93-71(108)58(89-46(4)103)38-50-17-24-52-13-6-7-14-53(52)34-50/h6-7,10,12-14,17-31,34,42,44-45,57-66,87,102H,8-9,11,15-16,32-33,35-41,43H2,1-5H3,(H2,83,106)(H,85,104)(H,88,115)(H,89,103)(H,90,107)(H,92,113)(H,93,108)(H,94,110)(H,95,109)(H,96,114)(H,97,111)(H,98,112)(H3,84,91,117)(H2,99,100,105,118)/t45-,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+/m1/s1
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| InChIKey |
RNUWVMOEIIGMJQ-XNWKMTOOSA-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