General Information of the Compound
| Compound ID |
CP0429503
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| Compound Name |
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[(2S)-2-[[2-[2,3-dihydroxypropyl-[[(2S)-3-phenyl-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]amino]acetyl]amino]-3-phenylpropanoyl]amino]pentanamide
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| Structure |
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| Formula |
C44H62N12O8
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| Molecular Weight |
887.056
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| Canonical SMILES |
NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN(CC(O)CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C44H62N12O8/c45-40(61)35(23-30-11-4-1-5-12-30)53-41(62)34(17-10-18-49-44(46)47)52-42(63)36(24-31-13-6-2-7-14-31)50-39(60)28-56(26-33(58)29-57)54-43(64)37(25-32-15-8-3-9-16-32)51-38(59)27-55-21-19-48-20-22-55/h1-9,11-16,33-37,48,57-58H,10,17-29H2,(H2,45,61)(H,50,60)(H,51,59)(H,52,63)(H,53,62)(H,54,64)(H4,46,47,49)/t33?,34-,35-,36-,37-/m0/s1
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| InChIKey |
NWCRSZIJDPIRGJ-BEUIHVCQSA-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