General Information of the Compound
| Compound ID |
CP0545484
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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-(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 |
C69H111N19O14
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| Molecular Weight |
1430.766
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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](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/C69H111N19O14/c1-41(2)34-53(61(72)95)87-67(101)54(35-42(3)4)85-60(94)40-81-62(96)43(5)82-63(97)44(6)83-66(100)52(21-17-33-78-69(73)74)84-59(93)39-80-58(92)24-11-15-31-76-56(90)22-10-14-30-75-57(91)23-12-16-32-77-65(99)51(20-9-13-29-70)86-68(102)55(36-45-25-27-47(89)28-26-45)88-64(98)49(71)37-46-38-79-50-19-8-7-18-48(46)50/h7-8,18-19,25-28,38,41-44,49,51-55,79,89H,9-17,20-24,29-37,39-40,70-71H2,1-6H3,(H2,72,95)(H,75,91)(H,76,90)(H,77,99)(H,80,92)(H,81,96)(H,82,97)(H,83,100)(H,84,93)(H,85,94)(H,86,102)(H,87,101)(H,88,98)(H4,73,74,78)/t43-,44-,49-,51-,52-,53-,54-,55-/m0/s1
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| InChIKey |
CTYCHVAQTAKLIC-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