General Information of the Compound
| Compound ID |
CP0576156
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)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 |
C44H67F9N12O14
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| Molecular Weight |
1159.072
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C38H64N12O8.3C2HF3O2/c1-21(2)19-27(35(57)58)48-33(55)29(38(3,4)5)49-31(53)26(20-22-12-14-23(51)15-13-22)47-32(54)28-11-8-18-50(28)34(56)25(10-7-17-45-37(42)43)46-30(52)24(39)9-6-16-44-36(40)41;3*3-2(4,5)1(6)7/h12-15,21,24-29,51H,6-11,16-20,39H2,1-5H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)(H4,40,41,44)(H4,42,43,45);3*(H,6,7)/t24-,25-,26-,27-,28-,29+;;;/m0.../s1
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| InChIKey |
FNGVMMLLHPFPGJ-YMLISSMKSA-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