General Information of the Compound
| Compound ID |
CP0575493
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-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]butanediamide
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| Structure |
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| Formula |
C52H71N15O11
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| Molecular Weight |
1082.234
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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(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C52H71N15O11/c1-29(2)22-38(46(73)60-36(20-13-21-57-51(55)56-4)45(72)61-37(44(54)71)23-31-14-7-5-8-15-31)65-52(78)67-66-50(77)39(24-32-16-9-6-10-17-32)62-49(76)42(28-68)64-48(75)41(26-43(53)70)63-47(74)40(59-30(3)69)25-33-27-58-35-19-12-11-18-34(33)35/h5-12,14-19,27,29,36-42,58,68H,13,20-26,28H2,1-4H3,(H2,53,70)(H2,54,71)(H,59,69)(H,60,73)(H,61,72)(H,62,76)(H,63,74)(H,64,75)(H,66,77)(H3,55,56,57)(H2,65,67,78)/t36-,37-,38-,39-,40-,41-,42-/m0/s1
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| InChIKey |
BVMCWBJELBVJDL-FVMQRRFMSA-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