General Information of the Compound
| Compound ID |
CP0543717
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| Compound Name |
(2S)-6-amino-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
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| Structure |
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| Formula |
C72H116N20O16
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| Molecular Weight |
1517.844
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C72H116N20O16/c1-42(2)34-54(69(106)91-55(35-43(3)4)70(107)92-57(41-93)63(75)100)88-62(99)40-84-64(101)44(5)85-65(102)45(6)86-68(105)53(21-17-33-81-72(76)77)87-61(98)39-83-60(97)24-11-15-31-79-58(95)22-10-14-30-78-59(96)23-12-16-32-80-67(104)52(20-9-13-29-73)89-71(108)56(36-46-25-27-48(94)28-26-46)90-66(103)50(74)37-47-38-82-51-19-8-7-18-49(47)51/h7-8,18-19,25-28,38,42-45,50,52-57,82,93-94H,9-17,20-24,29-37,39-41,73-74H2,1-6H3,(H2,75,100)(H,78,96)(H,79,95)(H,80,104)(H,83,97)(H,84,101)(H,85,102)(H,86,105)(H,87,98)(H,88,99)(H,89,108)(H,90,103)(H,91,106)(H,92,107)(H4,76,77,81)/t44-,45-,50-,52-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
JFCKRFRDFRGHNU-XTAOWZOESA-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