General Information of the Compound
| Compound ID |
CP0567756
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| Compound Name |
(2S)-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-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]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
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| Structure |
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| Formula |
C71H110F3N19O15
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| Molecular Weight |
1526.773
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| Canonical SMILES |
CC(C)C[C@H](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](CCCCNC(=O)C(F)(F)F)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/C71H110F3N19O15/c1-41(2)34-53(61(76)100)92-67(106)54(35-42(3)4)90-60(99)40-86-62(101)43(5)87-63(102)44(6)88-66(105)52(21-17-33-83-70(77)78)89-59(98)39-85-58(97)24-11-15-30-80-56(95)22-10-14-29-79-57(96)23-12-16-31-81-65(104)51(20-9-13-32-82-69(108)71(72,73)74)91-68(107)55(36-45-25-27-47(94)28-26-45)93-64(103)49(75)37-46-38-84-50-19-8-7-18-48(46)50/h7-8,18-19,25-28,38,41-44,49,51-55,84,94H,9-17,20-24,29-37,39-40,75H2,1-6H3,(H2,76,100)(H,79,96)(H,80,95)(H,81,104)(H,82,108)(H,85,97)(H,86,101)(H,87,102)(H,88,105)(H,89,98)(H,90,99)(H,91,107)(H,92,106)(H,93,103)(H4,77,78,83)/t43-,44-,49-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
QUIKWXUSTWSKSH-CWACUWPGSA-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