General Information of the Compound
| Compound ID |
CP0132611
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| Compound Name |
(3S)-3-[[(2S,3S)-2-[[(2S,4R)-1-[2-[[(2R)-2-[[(2S)-2-[[(2R,4S)-1-[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]amino]propanoyl]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 |
C62H99N15O17
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| Molecular Weight |
1326.562
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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](C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O)[C@@H](C)CC)C(=O)NC
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| InChI |
InChI=1S/C62H99N15O17/c1-9-33(3)50(59(92)64-7)74-53(86)41(22-17-23-66-62(63)65-8)70-56(89)44(28-49(83)84)72-60(93)51(34(4)10-2)75-58(91)46-26-39(80)30-76(46)48(82)29-67-52(85)35(5)68-54(87)43(25-38-20-15-12-16-21-38)71-57(90)47-27-40(81)31-77(47)61(94)45(32-78)73-55(88)42(69-36(6)79)24-37-18-13-11-14-19-37/h11,13-14,18-19,33-35,38-47,50-51,78,80-81H,9-10,12,15-17,20-32H2,1-8H3,(H,64,92)(H,67,85)(H,68,87)(H,69,79)(H,70,89)(H,71,90)(H,72,93)(H,73,88)(H,74,86)(H,75,91)(H,83,84)(H3,63,65,66)/t33-,34-,35+,39+,40-,41-,42+,43-,44-,45-,46-,47+,50-,51-/m0/s1
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| InChIKey |
NUWPCCBCOLABRF-WECPNSDLSA-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