General Information of the Compound
| Compound ID |
CP0407203
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-methylbutanamide
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| Structure |
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| Formula |
C61H74N14O8
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| Molecular Weight |
1131.353
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccc2ccccc2c1)C(N)=O
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| InChI |
InChI=1S/C61H74N14O8/c1-36(2)54(60(82)70-37(3)56(78)73-52(29-45-32-64-35-68-45)61(83)75-24-12-17-46(75)33-66-49(55(62)77)26-40-20-22-41-15-8-9-16-42(41)25-40)74-57(79)38(4)69-58(80)50(27-43-30-65-48-19-11-10-18-47(43)48)72-59(81)51(28-44-31-63-34-67-44)71-53(76)23-21-39-13-6-5-7-14-39/h5-11,13-16,18-20,22,25,30-32,34-38,46,49-52,54,65-66H,12,17,21,23-24,26-29,33H2,1-4H3,(H2,62,77)(H,63,67)(H,64,68)(H,69,80)(H,70,82)(H,71,76)(H,72,81)(H,73,78)(H,74,79)/t37-,38+,46-,49+,50+,51+,52+,54+/m1/s1
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| InChIKey |
DXUPPLOLTMOGJN-ASSMSANRSA-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