General Information of the Compound
| Compound ID |
CP0483597
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| Compound Name |
(4R)-N-[(4S)-4-[[(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]-5-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C83H99ClN20O19
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| Molecular Weight |
1716.279
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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](CCCNC(=O)[C@H]1CC(=O)NC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C83H99ClN20O19/c1-43(2)32-57(72(112)93-56(13-8-30-88-70(110)63-39-67(107)102-82(122)100-63)80(120)104-31-9-14-66(104)79(119)89-44(3)69(85)109)94-74(114)60(35-48-20-27-55(28-21-48)92-81(86)121)96-76(116)61(36-47-18-25-54(26-19-47)91-71(111)64-40-68(108)103-83(123)101-64)98-78(118)65(42-105)99-77(117)62(38-50-10-7-29-87-41-50)97-75(115)59(34-46-16-23-53(84)24-17-46)95-73(113)58(90-45(4)106)37-49-15-22-51-11-5-6-12-52(51)33-49/h5-7,10-12,15-29,33,41,43-44,56-66,105H,8-9,13-14,30-32,34-40,42H2,1-4H3,(H2,85,109)(H,88,110)(H,89,119)(H,90,106)(H,91,111)(H,93,112)(H,94,114)(H,95,113)(H,96,116)(H,97,115)(H,98,118)(H,99,117)(H3,86,92,121)(H2,100,102,107,122)(H2,101,103,108,123)/t44-,56+,57+,58-,59-,60+,61+,62+,63-,64+,65+,66+/m1/s1
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| InChIKey |
IRWJOOUQTZFJNU-BNCBDLQESA-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