General Information of the Compound
| Compound ID |
CP0571166
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| Compound Name |
(2S)-6-amino-N-[2-[2-[2-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[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]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-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 |
C69H112N18O19
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| Molecular Weight |
1497.762
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)COCCOCCOCCOCCOCCNC(=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/C69H112N18O19/c1-41(2)32-53(66(99)86-54(33-42(3)4)67(100)87-56(39-88)60(72)93)83-58(91)38-79-61(94)43(5)80-62(95)44(6)81-65(98)52(15-11-21-76-69(73)74)82-57(90)37-78-59(92)40-106-31-30-105-29-28-104-27-26-103-25-24-102-23-22-75-64(97)51(14-9-10-20-70)84-68(101)55(34-45-16-18-47(89)19-17-45)85-63(96)49(71)35-46-36-77-50-13-8-7-12-48(46)50/h7-8,12-13,16-19,36,41-44,49,51-56,77,88-89H,9-11,14-15,20-35,37-40,70-71H2,1-6H3,(H2,72,93)(H,75,97)(H,78,92)(H,79,94)(H,80,95)(H,81,98)(H,82,90)(H,83,91)(H,84,101)(H,85,96)(H,86,99)(H,87,100)(H4,73,74,76)/t43-,44-,49-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
HOBMGTPCGVDGEO-DNJMOYGGSA-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