General Information of the Compound
| Compound ID |
CP0429501
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| Compound Name |
(2S)-2-[[2-[[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-[3-(diaminomethylideneamino)propyl]amino]acetyl]amino]-3-phenylpropanamide
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| Structure |
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| Formula |
C40H54N12O8
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| Molecular Weight |
830.948
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| Canonical SMILES |
NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NN(CCCN=C(N)N)CC(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C40H54N12O8/c41-22-33(54)46-23-34(55)48-30(20-27-13-6-2-7-14-27)37(58)50-32(25-53)38(59)49-31(21-28-15-8-3-9-16-28)39(60)51-52(18-10-17-45-40(43)44)24-35(56)47-29(36(42)57)19-26-11-4-1-5-12-26/h1-9,11-16,29-32,53H,10,17-25,41H2,(H2,42,57)(H,46,54)(H,47,56)(H,48,55)(H,49,59)(H,50,58)(H,51,60)(H4,43,44,45)/t29-,30-,31-,32-/m0/s1
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| InChIKey |
YJAQVTAGTDIDNY-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