General Information of the Compound
| Compound ID |
CP0547522
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)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 |
C45H69F9N12O14
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| Molecular Weight |
1173.099
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CN[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/C39H66N12O8.3C2HF3O2/c1-22(2)20-28(36(58)59)49-34(56)30(39(3,4)5)50-32(54)27(21-23-13-15-24(52)16-14-23)48-33(55)29-12-9-19-51(29)35(57)26(11-8-18-46-38(42)43)47-31(53)25(44-6)10-7-17-45-37(40)41;3*3-2(4,5)1(6)7/h13-16,22,25-30,44,52H,7-12,17-21H2,1-6H3,(H,47,53)(H,48,55)(H,49,56)(H,50,54)(H,58,59)(H4,40,41,45)(H4,42,43,46);3*(H,6,7)/t25-,26-,27-,28-,29-,30+;;;/m0.../s1
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| InChIKey |
DEXKNOLJFKCFGK-CALTXIARSA-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