General Information of the Compound
| Compound ID |
CP0258966
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| Compound Name |
(2S)-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]-2-[[(2S)-2-[[(2R)-2-amino-3-pyridin-3-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanediamide
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| Structure |
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| Formula |
C58H77N17O11
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| Molecular Weight |
1188.362
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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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C58H77N17O11/c1-33(2)24-43(52(81)67-41(21-13-23-65-57(62)63-3)51(80)68-42(49(61)78)26-34-14-6-4-7-15-34)73-58(86)75-74-56(85)44(27-35-16-8-5-9-17-35)70-55(84)47(32-76)72-54(83)46(29-48(60)77)71-53(82)45(28-37-31-66-40-20-11-10-19-38(37)40)69-50(79)39(59)25-36-18-12-22-64-30-36/h4-12,14-20,22,30-31,33,39,41-47,66,76H,13,21,23-29,32,59H2,1-3H3,(H2,60,77)(H2,61,78)(H,67,81)(H,68,80)(H,69,79)(H,70,84)(H,71,82)(H,72,83)(H,74,85)(H3,62,63,65)(H2,73,75,86)/t39-,41+,42+,43+,44+,45+,46+,47+/m1/s1
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| InChIKey |
XJPYAKLLSWAMNP-BSTGPVKTSA-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