General Information of the Compound
| Compound ID |
CP0392085
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| Compound Name |
(2S)-2-[[(2S)-2-[[2-[[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-propylamino]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 |
C42H58N12O7
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| Molecular Weight |
843.003
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| Canonical SMILES |
CCCN(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/C42H58N12O7/c1-2-21-54(53-41(61)34(24-30-17-10-5-11-18-30)49-36(56)26-48-35(55)25-43)27-37(57)50-33(23-29-15-8-4-9-16-29)40(60)51-31(19-12-20-47-42(45)46)39(59)52-32(38(44)58)22-28-13-6-3-7-14-28/h3-11,13-18,31-34H,2,12,19-27,43H2,1H3,(H2,44,58)(H,48,55)(H,49,56)(H,50,57)(H,51,60)(H,52,59)(H,53,61)(H4,45,46,47)/t31-,32-,33-,34-/m0/s1
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| InChIKey |
VCYUFBCVIMTRMR-CUPIEXAXSA-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