General Information of the Compound
| Compound ID |
CP0473694
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| Compound Name |
(4R)-5-[[(2S)-1-[[(2S)-1-[[1-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]triazol-4-yl]methylamino]-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)n1cc(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(O)=O)NC(=O)CN2CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC2)nn1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C66H88N16O19/c1-3-4-13-48(64(99)75-52(32-56(87)88)65(100)73-50(60(67)95)29-41-10-6-5-7-11-41)72-66(101)53(31-43-33-68-47-14-9-8-12-46(43)47)82-35-44(76-77-82)34-69-62(97)51(30-42-15-17-45(83)18-16-42)74-61(96)40(2)70-63(98)49(19-20-55(85)86)71-54(84)36-78-21-23-79(37-57(89)90)25-27-81(39-59(93)94)28-26-80(24-22-78)38-58(91)92/h5-12,14-18,33,35,40,48-53,68,83H,3-4,13,19-32,34,36-39H2,1-2H3,(H2,67,95)(H,69,97)(H,70,98)(H,71,84)(H,72,101)(H,73,100)(H,74,96)(H,75,99)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)/t40-,48-,49+,50-,51-,52-,53-/m0/s1
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| InChIKey |
UDIFHXSZLKYQDV-NRCMMDLDSA-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