General Information of the Compound
| Compound ID |
CP0554314
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| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-benzoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(cyclohexen-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-cyclohexylpropanoic acid
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| Structure |
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| Formula |
C51H73N5O9
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| Molecular Weight |
900.171
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| Canonical SMILES |
CC(C)C[C@@H](NC(=O)[C@H](CC1=CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(O)=O
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| InChI |
InChI=1S/C51H73N5O9/c1-32(2)27-39(53-48(61)42(56-50(64)65-51(5,6)7)30-36-23-25-38(26-24-36)44(57)37-21-15-10-16-22-37)45(58)54-41(29-34-17-11-8-12-18-34)47(60)52-40(28-33(3)4)46(59)55-43(49(62)63)31-35-19-13-9-14-20-35/h10,15-17,21-26,32-33,35,39-43H,8-9,11-14,18-20,27-31H2,1-7H3,(H,52,60)(H,53,61)(H,54,58)(H,55,59)(H,56,64)(H,62,63)/t39-,40-,41+,42+,43+/m1/s1
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| InChIKey |
RFTSZKAVUFGDSC-FYYRRIAOSA-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