General Information of the Compound
| Compound ID |
CP0105322
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| Compound Name |
(2R)-N-[(2S,3R)-1-[[(2S)-4-amino-1-[[(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]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
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| Structure |
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| Formula |
C56H81N17O15
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| Molecular Weight |
1232.368
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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](CC(N)=O)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/C56H81N17O15/c1-29(2)22-38(49(82)64-36(16-11-21-63-55(61)62-4)48(81)65-37(46(60)79)24-31-12-7-5-8-13-31)70-56(88)73-72-53(86)39(25-32-14-9-6-10-15-32)67-52(85)42(28-74)69-50(83)40(26-43(58)77)68-54(87)45(30(3)75)71-51(84)41(27-44(59)78)66-47(80)35(57)23-33-17-19-34(76)20-18-33/h5-10,12-15,17-20,29-30,35-42,45,74-76H,11,16,21-28,57H2,1-4H3,(H2,58,77)(H2,59,78)(H2,60,79)(H,64,82)(H,65,81)(H,66,80)(H,67,85)(H,68,87)(H,69,83)(H,71,84)(H,72,86)(H3,61,62,63)(H2,70,73,88)/t30-,35-,36+,37+,38+,39+,40+,41-,42+,45+/m1/s1
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| InChIKey |
CEWNJUYXNWFJPJ-QNDLOMJDSA-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