General Information of the Compound
| Compound ID |
CP0485403
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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]-6-(cyclohexylamino)-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-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 |
C85H107ClN18O16
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| Molecular Weight |
1672.354
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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](CCCCNC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C85H107ClN18O16/c1-48(2)38-63(75(110)95-62(19-10-11-36-90-59-17-6-5-7-18-59)83(118)104-37-13-20-71(104)82(117)91-49(3)73(87)108)96-77(112)66(41-53-26-33-61(34-27-53)94-84(88)119)98-79(114)67(42-52-24-31-60(32-25-52)93-74(109)69-45-72(107)103-85(120)102-69)100-81(116)70(47-105)101-80(115)68(44-55-14-12-35-89-46-55)99-78(113)65(40-51-22-29-58(86)30-23-51)97-76(111)64(92-50(4)106)43-54-21-28-56-15-8-9-16-57(56)39-54/h8-9,12,14-16,21-35,39,46,48-49,59,62-71,90,105H,5-7,10-11,13,17-20,36-38,40-45,47H2,1-4H3,(H2,87,108)(H,91,117)(H,92,106)(H,93,109)(H,95,110)(H,96,112)(H,97,111)(H,98,114)(H,99,113)(H,100,116)(H,101,115)(H3,88,94,119)(H2,102,103,107,120)/t49-,62+,63+,64-,65-,66+,67+,68+,69+,70+,71+/m1/s1
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| InChIKey |
NBVJXDPKWIAOFN-AUTSMFBESA-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