General Information of the Compound
| Compound ID |
CP0483896
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C63H94N14O19S
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| Molecular Weight |
1383.591
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(N)=O
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| InChI |
InChI=1S/C63H94N14O19S/c1-34(2)26-41(56(89)69-39(53(66)86)22-25-97-6)68-48(79)32-67-60(93)47(28-37-18-11-8-12-19-37)76(5)62(95)44(27-36-16-9-7-10-17-36)73-58(91)43(31-51(84)85)71-57(90)42(30-50(82)83)72-59(92)45(33-78)74-55(88)40(20-13-14-23-64)70-61(94)46-21-15-24-77(46)63(96)52(35(3)4)75-54(87)38(65)29-49(80)81/h7-12,16-19,34-35,38-47,52,78H,13-15,20-33,64-65H2,1-6H3,(H2,66,86)(H,67,93)(H,68,79)(H,69,89)(H,70,94)(H,71,90)(H,72,92)(H,73,91)(H,74,88)(H,75,87)(H,80,81)(H,82,83)(H,84,85)/t38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
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| InChIKey |
DXPAKNOAILGNBU-OAJPUJNSSA-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