General Information of the Compound
| Compound ID |
CP0540218
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| Compound Name |
propan-2-yl 3-[[(2S)-2-[[(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]-4-methylpentanoyl]amino]-3-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropyl]-methylamino]propanoate
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| Structure |
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| Formula |
C83H103ClN18O18
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| Molecular Weight |
1676.298
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| Canonical SMILES |
CC(C)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](CN(C)CCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C83H103ClN18O18/c1-45(2)34-59(73(109)97-66(43-101(7)33-30-70(106)120-46(3)4)81(117)102-32-11-15-68(102)80(116)88-47(5)71(85)107)92-75(111)62(37-51-21-28-58(29-22-51)91-82(86)118)94-77(113)63(38-50-19-26-57(27-20-50)90-72(108)65-41-69(105)100-83(119)99-65)96-79(115)67(44-103)98-78(114)64(40-53-12-10-31-87-42-53)95-76(112)61(36-49-17-24-56(84)25-18-49)93-74(110)60(89-48(6)104)39-52-16-23-54-13-8-9-14-55(54)35-52/h8-10,12-14,16-29,31,35,42,45-47,59-68,103H,11,15,30,32-34,36-41,43-44H2,1-7H3,(H2,85,107)(H,88,116)(H,89,104)(H,90,108)(H,92,111)(H,93,110)(H,94,113)(H,95,112)(H,96,115)(H,97,109)(H,98,114)(H3,86,91,118)(H2,99,100,105,119)/t47-,59+,60-,61-,62+,63+,64+,65+,66+,67+,68+/m1/s1
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| InChIKey |
ATBNDKUGTNWRBY-DNNNKYRUSA-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