General Information of the Compound
| Compound ID |
CP0484342
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(propanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C45H70F6N12O13
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| Molecular Weight |
1101.114
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)=O)C(C)(C)C
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| InChI |
InChI=1S/C41H68N12O9.2C2HF3O2/c1-7-31(55)48-26(11-8-18-46-39(42)43)33(56)49-27(12-9-19-47-40(44)45)37(60)53-20-10-13-30(53)35(58)50-28(22-24-14-16-25(54)17-15-24)34(57)52-32(41(4,5)6)36(59)51-29(38(61)62)21-23(2)3;2*3-2(4,5)1(6)7/h14-17,23,26-30,32,54H,7-13,18-22H2,1-6H3,(H,48,55)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H,61,62)(H4,42,43,46)(H4,44,45,47);2*(H,6,7)/t26-,27-,28-,29-,30-,32+;;/m0../s1
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| InChIKey |
AQRKVMWFQNRGMO-XHOQOAQHSA-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