General Information of the Compound
| Compound ID |
CP0413888
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-methylamino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C40H54N12O7
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| Molecular Weight |
814.949
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| Canonical SMILES |
CN(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
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| InChI |
InChI=1S/C40H54N12O7/c1-52(51-39(59)32(22-28-16-9-4-10-17-28)47-34(54)24-46-33(53)23-41)25-35(55)48-31(21-27-14-7-3-8-15-27)38(58)49-29(18-11-19-45-40(43)44)37(57)50-30(36(42)56)20-26-12-5-2-6-13-26/h2-10,12-17,29-32H,11,18-25,41H2,1H3,(H2,42,56)(H,46,53)(H,47,54)(H,48,55)(H,49,58)(H,50,57)(H,51,59)(H4,43,44,45)/t29-,30-,31-,32-/m0/s1
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| InChIKey |
DIPAGBRCRMJVQW-YDPTYEFTSA-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