General Information of the Compound
| Compound ID |
CP0543696
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| Compound Name |
(2S)-6-amino-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[2-[[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]-2-oxoethyl]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 |
C71H114N20O16
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| Molecular Weight |
1503.817
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)CNC(=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/C71H114N20O16/c1-42(2)33-53(68(105)90-54(34-43(3)4)69(106)91-56(41-92)63(74)100)87-62(99)40-83-60(97)38-84-64(101)44(5)85-67(104)52(20-16-32-80-71(75)76)86-61(98)39-82-59(96)23-10-14-30-78-57(94)21-9-13-29-77-58(95)22-11-15-31-79-66(103)51(19-8-12-28-72)88-70(107)55(35-45-24-26-47(93)27-25-45)89-65(102)49(73)36-46-37-81-50-18-7-6-17-48(46)50/h6-7,17-18,24-27,37,42-44,49,51-56,81,92-93H,8-16,19-23,28-36,38-41,72-73H2,1-5H3,(H2,74,100)(H,77,95)(H,78,94)(H,79,103)(H,82,96)(H,83,97)(H,84,101)(H,85,104)(H,86,98)(H,87,99)(H,88,107)(H,89,102)(H,90,105)(H,91,106)(H4,75,76,80)/t44-,49-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
GLOWKKIPQKBJLT-ZJLYPEPDSA-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