General Information of the Compound
| Compound ID |
CP0574542
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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-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-(carbamoylamino)-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 |
C69H110N18O15
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| Molecular Weight |
1431.75
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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)=O)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/C69H110N18O15/c1-41(2)34-53(61(72)94)86-67(100)54(35-42(3)4)84-60(93)40-80-62(95)43(5)81-63(96)44(6)82-66(99)52(21-17-33-77-69(73)102)83-59(92)39-79-58(91)24-11-15-31-75-56(89)22-10-14-30-74-57(90)23-12-16-32-76-65(98)51(20-9-13-29-70)85-68(101)55(36-45-25-27-47(88)28-26-45)87-64(97)49(71)37-46-38-78-50-19-8-7-18-48(46)50/h7-8,18-19,25-28,38,41-44,49,51-55,78,88H,9-17,20-24,29-37,39-40,70-71H2,1-6H3,(H2,72,94)(H,74,90)(H,75,89)(H,76,98)(H,79,91)(H,80,95)(H,81,96)(H,82,99)(H,83,92)(H,84,93)(H,85,101)(H,86,100)(H,87,97)(H3,73,77,102)/t43-,44-,49-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
DEZXDIIBJCIMLC-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