General Information of the Compound
| Compound ID |
CP0550454
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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-oxobutan-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 |
C70H113N19O14
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| Molecular Weight |
1444.793
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| Canonical SMILES |
CC[C@H](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](C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C70H113N19O14/c1-7-50(66(100)83-44(6)63(97)82-41-61(95)85-55(36-43(4)5)68(102)88-54(62(73)96)35-42(2)3)86-67(101)53(22-18-34-79-70(74)75)84-60(94)40-81-59(93)25-12-16-32-77-57(91)23-11-15-31-76-58(92)24-13-17-33-78-65(99)52(21-10-14-30-71)87-69(103)56(37-45-26-28-47(90)29-27-45)89-64(98)49(72)38-46-39-80-51-20-9-8-19-48(46)51/h8-9,19-20,26-29,39,42-44,49-50,52-56,80,90H,7,10-18,21-25,30-38,40-41,71-72H2,1-6H3,(H2,73,96)(H,76,92)(H,77,91)(H,78,99)(H,81,93)(H,82,97)(H,83,100)(H,84,94)(H,85,95)(H,86,101)(H,87,103)(H,88,102)(H,89,98)(H4,74,75,79)/t44-,49-,50-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
MHZIAJWURHRTFV-YYQNIRDASA-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