General Information of the Compound
| Compound ID |
CP0498006
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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-[[(2R)-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]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C83H105ClN18O16
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| Molecular Weight |
1646.316
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccc(NC(N)=O)cc1)N(C)C(=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/C83H105ClN18O16/c1-46(2)36-61(73(108)93-60(17-10-11-34-88-47(3)4)81(116)102-35-13-18-68(102)78(113)89-48(5)71(85)106)96-79(114)69(42-52-24-31-59(32-25-52)92-82(86)117)101(7)80(115)66(39-51-22-29-58(30-23-51)91-72(107)65-43-70(105)100-83(118)99-65)97-77(112)67(45-103)98-76(111)64(41-54-14-12-33-87-44-54)95-75(110)63(38-50-20-27-57(84)28-21-50)94-74(109)62(90-49(6)104)40-53-19-26-55-15-8-9-16-56(55)37-53/h8-9,12,14-16,19-33,37,44,46-48,60-69,88,103H,10-11,13,17-18,34-36,38-43,45H2,1-7H3,(H2,85,106)(H,89,113)(H,90,104)(H,91,107)(H,93,108)(H,94,109)(H,95,110)(H,96,114)(H,97,112)(H,98,111)(H3,86,92,117)(H2,99,100,105,118)/t48-,60+,61+,62-,63-,64+,65+,66+,67+,68+,69-/m1/s1
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| InChIKey |
KROWKWCGBAVPLK-OIYPOMCLSA-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