General Information of the Compound
| Compound ID |
CP0557930
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| Compound Name |
(4R)-5-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(1S)-1-[1-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]triazol-4-yl]pentyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoic acid
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| Structure |
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| Formula |
C66H88N16O19
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| Molecular Weight |
1409.523
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)c1cn(nn1)[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C66H88N16O19/c1-3-4-13-47(52-35-82(77-76-52)53(32-57(88)89)66(101)74-49(61(67)96)29-41-10-6-5-7-11-41)73-65(100)51(31-43-33-68-46-14-9-8-12-45(43)46)72-54(84)34-69-63(98)50(30-42-15-17-44(83)18-16-42)75-62(97)40(2)70-64(99)48(19-20-56(86)87)71-55(85)36-78-21-23-79(37-58(90)91)25-27-81(39-60(94)95)28-26-80(24-22-78)38-59(92)93/h5-12,14-18,33,35,40,47-51,53,68,83H,3-4,13,19-32,34,36-39H2,1-2H3,(H2,67,96)(H,69,98)(H,70,99)(H,71,85)(H,72,84)(H,73,100)(H,74,101)(H,75,97)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)/t40-,47-,48+,49-,50-,51-,53-/m0/s1
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| InChIKey |
MPJGPWGLVXZRQS-RWHIJFOFSA-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