General Information of the Compound
| Compound ID |
CP0242406
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| Compound Name |
(2S)-N-[(2S)-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-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-aminopropanoyl]amino]butanediamide
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| Structure |
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| Formula |
C57H80N18O13
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| Molecular Weight |
1225.38
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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](CC(N)=O)NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C57H80N18O13/c1-30(2)22-39(50(82)66-37(20-13-21-64-56(62)63-4)49(81)67-38(47(61)79)23-32-14-7-5-8-15-32)73-57(88)75-74-55(87)40(24-33-16-9-6-10-17-33)69-54(86)44(29-76)72-53(85)43(27-46(60)78)71-51(83)41(25-34-28-65-36-19-12-11-18-35(34)36)70-52(84)42(26-45(59)77)68-48(80)31(3)58/h5-12,14-19,28,30-31,37-44,65,76H,13,20-27,29,58H2,1-4H3,(H2,59,77)(H2,60,78)(H2,61,79)(H,66,82)(H,67,81)(H,68,80)(H,69,86)(H,70,84)(H,71,83)(H,72,85)(H,74,87)(H3,62,63,64)(H2,73,75,88)/t31-,37+,38+,39+,40+,41+,42+,43+,44+/m1/s1
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| InChIKey |
KEQGMZSOWIMVMX-KNMMNBRNSA-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