General Information of the Compound
| Compound ID |
CP0567751
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]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]hexanamide
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| Structure |
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| Formula |
C80H130N22O18
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| Molecular Weight |
1688.056
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)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(N)=O
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| InChI |
InChI=1S/C80H130N22O18/c1-46(2)36-59(70(83)111)97-68(109)44-93-75(116)63(45-103)102-78(119)61(38-48(5)6)101-77(118)60(37-47(3)4)98-69(110)43-92-71(112)49(7)94-72(113)50(8)95-76(117)58(23-19-35-89-80(84)85)96-67(108)42-91-66(107)26-13-17-33-87-64(105)24-12-16-32-86-65(106)25-14-18-34-88-74(115)57(22-11-15-31-81)99-79(120)62(39-51-27-29-53(104)30-28-51)100-73(114)55(82)40-52-41-90-56-21-10-9-20-54(52)56/h9-10,20-21,27-30,41,46-50,55,57-63,90,103-104H,11-19,22-26,31-40,42-45,81-82H2,1-8H3,(H2,83,111)(H,86,106)(H,87,105)(H,88,115)(H,91,107)(H,92,112)(H,93,116)(H,94,113)(H,95,117)(H,96,108)(H,97,109)(H,98,110)(H,99,120)(H,100,114)(H,101,118)(H,102,119)(H4,84,85,89)/t49-,50-,55-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
CFTCPJRBKNSDMB-NXINGILCSA-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