General Information of the Compound
| Compound ID |
CP0524533
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| Compound Name |
N-[(2S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]isoquinoline-1-carboxamide
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| Structure |
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| Formula |
C42H67N11O7
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| Molecular Weight |
838.068
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1nccc2ccccc12)[C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C42H67N11O7/c1-9-25(7)33(36(43)55)52-38(57)30(20-23(3)4)50-37(56)29(16-13-18-47-42(44)45)49-32(54)22-48-40(59)34(26(8)10-2)53-39(58)31(21-24(5)6)51-41(60)35-28-15-12-11-14-27(28)17-19-46-35/h11-12,14-15,17,19,23-26,29-31,33-34H,9-10,13,16,18,20-22H2,1-8H3,(H2,43,55)(H,48,59)(H,49,54)(H,50,56)(H,51,60)(H,52,57)(H,53,58)(H4,44,45,47)/t25-,26-,29-,30-,31-,33-,34-/m0/s1
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| InChIKey |
NWLMOAAYLYFIFN-ARLWMFAPSA-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