General Information of the Compound
| Compound ID |
CP0258832
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| Compound Name |
(2S)-2-[[(2S,3R)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
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| Structure |
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| Formula |
C52H75N15O13
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| Molecular Weight |
1118.264
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| Canonical SMILES |
CNC(N)=NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C52H75N15O13/c1-28(2)22-37(46(75)59-35(16-11-21-58-51(56)57-4)45(74)60-36(43(55)72)24-30-12-7-5-8-13-30)64-52(80)67-66-49(78)38(25-31-14-9-6-10-15-31)61-48(77)40(27-68)63-47(76)39(26-41(54)71)62-50(79)42(29(3)69)65-44(73)34(53)23-32-17-19-33(70)20-18-32/h5-10,12-15,17-20,28-29,34-40,42,68-70H,11,16,21-27,53H2,1-4H3,(H2,54,71)(H2,55,72)(H,59,75)(H,60,74)(H,61,77)(H,62,79)(H,63,76)(H,65,73)(H,66,78)(H3,56,57,58)(H2,64,67,80)/t29-,34-,35+,36+,37+,38+,39+,40+,42+/m1/s1
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| InChIKey |
QSIHBCOELYBZFI-VHDTVBMRSA-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