General Information of the Compound
| Compound ID |
CP0474395
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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-(3-pyridin-4-ylpropanoylamino)butanediamide
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| Structure |
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| Formula |
C47H66N14O10
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| Molecular Weight |
987.133
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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)CCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C47H66N14O10/c1-28(2)23-34(42(67)55-32(15-10-20-53-46(50)51-3)41(66)56-33(40(49)65)24-30-11-6-4-7-12-30)59-47(71)61-60-45(70)35(25-31-13-8-5-9-14-31)57-44(69)37(27-62)58-43(68)36(26-38(48)63)54-39(64)17-16-29-18-21-52-22-19-29/h4-9,11-14,18-19,21-22,28,32-37,62H,10,15-17,20,23-27H2,1-3H3,(H2,48,63)(H2,49,65)(H,54,64)(H,55,67)(H,56,66)(H,57,69)(H,58,68)(H,60,70)(H3,50,51,53)(H2,59,61,71)/t32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
PZMQLGZEKMHLAI-DUGSHLAESA-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