General Information of the Compound
| Compound ID |
CP0377312
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| Compound Name |
(R)-1-[(R)-2-(Adamantan-2-yloxycarbonylamino)-3-(1H-indol-3-yl)-2-methyl-propionyl]-4-(4-chloro-phenyl)-pyrrolidine-2-carboxylic acid
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| Formula |
C34H38ClN3O5
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| Molecular Weight |
604.147
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| Canonical SMILES |
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1CC(C[C@@H]1C(O)=O)c1ccc(Cl)cc1
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| InChI |
InChI=1S/C34H38ClN3O5/c1-34(16-25-17-36-28-5-3-2-4-27(25)28,37-33(42)43-30-22-11-19-10-20(13-22)14-23(30)12-19)32(41)38-18-24(15-29(38)31(39)40)21-6-8-26(35)9-7-21/h2-9,17,19-20,22-24,29-30,36H,10-16,18H2,1H3,(H,37,42)(H,39,40)/t19-,20+,22-,23+,24?,29-,30?,34-/m1/s1
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| InChIKey |
PEQILDCMULERGE-GONNHNTPSA-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