General Information of the Compound
| Compound ID |
CP0511474
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]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 |
C42H55N11O9
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| Molecular Weight |
857.97
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| Canonical SMILES |
CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C42H55N11O9/c1-26(55)47-23-35(56)48-24-36(57)49-32(21-28-14-7-3-8-15-28)39(60)53-34(25-54)41(62)52-33(22-29-16-9-4-10-17-29)40(61)50-30(18-11-19-46-42(44)45)38(59)51-31(37(43)58)20-27-12-5-2-6-13-27/h2-10,12-17,30-34,54H,11,18-25H2,1H3,(H2,43,58)(H,47,55)(H,48,56)(H,49,57)(H,50,61)(H,51,59)(H,52,62)(H,53,60)(H4,44,45,46)/t30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
JFOXWXSWULUXCX-LJADHVKFSA-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