General Information of the Compound
| Compound ID |
CP0575492
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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-phenylpropanoylamino)butanediamide
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| Structure |
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| Formula |
C48H67N13O10
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| Molecular Weight |
986.145
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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)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C48H67N13O10/c1-29(2)24-35(43(67)55-33(20-13-23-53-47(51)52-3)42(66)56-34(41(50)65)25-31-16-9-5-10-17-31)59-48(71)61-60-46(70)36(26-32-18-11-6-12-19-32)57-45(69)38(28-62)58-44(68)37(27-39(49)63)54-40(64)22-21-30-14-7-4-8-15-30/h4-12,14-19,29,33-38,62H,13,20-28H2,1-3H3,(H2,49,63)(H2,50,65)(H,54,64)(H,55,67)(H,56,66)(H,57,69)(H,58,68)(H,60,70)(H3,51,52,53)(H2,59,61,71)/t33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
XHDGNEJQXWMQGV-JPRYDEJLSA-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