General Information of the Compound
| Compound ID |
CP0546798
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S,4R)-1-[2-[[(2R)-2-[[(2S)-3-cyclohexyl-2-[[(2R,4S)-4-hydroxy-1-[(2S)-3-hydroxy-2-[[(2R)-2-[(2-hydroxyacetyl)amino]-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-[[(2S)-5-[(N'-methylcarbamimidoyl)amino]-1-[[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C62H99N15O19
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| Molecular Weight |
1358.56
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)NC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(=O)CO)[C@@H](C)CC)C(=O)NC
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| InChI |
InChI=1S/C62H99N15O19/c1-7-33(3)50(59(94)64-5)74-53(88)39(20-15-21-66-62(63)65-6)69-56(91)42(26-49(85)86)71-60(95)51(34(4)8-2)75-58(93)45-24-37(81)28-76(45)48(84)27-67-52(87)43(30-78)72-55(90)41(23-36-18-13-10-14-19-36)70-57(92)46-25-38(82)29-77(46)61(96)44(31-79)73-54(89)40(68-47(83)32-80)22-35-16-11-9-12-17-35/h9,11-12,16-17,33-34,36-46,50-51,78-82H,7-8,10,13-15,18-32H2,1-6H3,(H,64,94)(H,67,87)(H,68,83)(H,69,91)(H,70,92)(H,71,95)(H,72,90)(H,73,89)(H,74,88)(H,75,93)(H,85,86)(H3,63,65,66)/t33-,34-,37+,38-,39-,40+,41-,42-,43+,44-,45-,46+,50-,51-/m0/s1
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| InChIKey |
WOUZFXBGAOJUKG-ZCMKTZCQSA-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