General Information of the Compound
| Compound ID |
CP0411095
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-6-[[amino(azetidin-1-yl)methylidene]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
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| Structure |
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| Formula |
C44H59N11O8
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| Molecular Weight |
870.025
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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)N[C@@H](CCCCNC(=N)N1CCC1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C44H59N11O8/c45-26-37(57)49-27-38(58)50-34(24-30-15-6-2-7-16-30)41(61)54-36(28-56)43(63)53-35(25-31-17-8-3-9-18-31)42(62)51-32(19-10-11-20-48-44(47)55-21-12-22-55)40(60)52-33(39(46)59)23-29-13-4-1-5-14-29/h1-9,13-18,32-36,56H,10-12,19-28,45H2,(H2,46,59)(H2,47,48)(H,49,57)(H,50,58)(H,51,62)(H,52,60)(H,53,63)(H,54,61)/t32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
RSPMIYMSILQYLZ-XYPUQJIVSA-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