General Information of the Compound
| Compound ID |
CP0507750
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[4-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C41H65N7O13S
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| Molecular Weight |
896.074
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C41H65N7O13S/c1-21(2)18-29(46-38(57)28(16-17-62-8)45-39(58)34(22(3)4)43-25(7)50)31(51)20-32(52)48-35(24(6)49)40(59)42-23(5)36(55)44-27(14-15-33(53)54)37(56)47-30(41(60)61)19-26-12-10-9-11-13-26/h9-13,21-24,27-31,34-35,49,51H,14-20H2,1-8H3,(H,42,59)(H,43,50)(H,44,55)(H,45,58)(H,46,57)(H,47,56)(H,48,52)(H,53,54)(H,60,61)/t23-,24-,27-,28-,29?,30-,31?,34-,35-/m0/s1
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| InChIKey |
MHZZEGPJHHUBCN-AVHFOCMYSA-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