General Information of the Compound
| Compound ID |
CP0428275
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
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| Structure |
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| Formula |
C37H50N12O5
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| Molecular Weight |
742.886
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| Canonical SMILES |
NC(N)=NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc1ccc(cc1)C(N)=N
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| InChI |
InChI=1S/C37H50N12O5/c38-32(39)26-14-10-25(11-15-26)22-46-33(52)28(8-4-18-44-36(40)41)48-35(54)30(20-24-12-16-27(50)17-13-24)49-34(53)29(9-5-19-45-37(42)43)47-31(51)21-23-6-2-1-3-7-23/h1-3,6-7,10-17,28-30,50H,4-5,8-9,18-22H2,(H3,38,39)(H,46,52)(H,47,51)(H,48,54)(H,49,53)(H4,40,41,44)(H4,42,43,45)/t28-,29-,30-/m0/s1
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| InChIKey |
YBHNJTOQTWLYDA-DTXPUJKBSA-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