General Information of the Compound
| Compound ID |
CP0528594
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| Compound Name |
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-methylpentanamide
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| Structure |
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| Formula |
C37H64N12O8
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| Molecular Weight |
804.995
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(N)=O
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| InChI |
InChI=1S/C37H64N12O8/c1-7-21(5)29(31(39)52)48-35(56)27(16-23-11-9-13-42-17-23)47-33(54)25(12-10-14-43-37(40)41)45-28(51)18-44-36(57)30(22(6)8-2)49-34(55)26(15-20(3)4)46-32(53)24(38)19-50/h9,11,13,17,20-22,24-27,29-30,50H,7-8,10,12,14-16,18-19,38H2,1-6H3,(H2,39,52)(H,44,57)(H,45,51)(H,46,53)(H,47,54)(H,48,56)(H,49,55)(H4,40,41,43)/t21-,22-,24-,25-,26-,27-,29-,30-/m0/s1
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| InChIKey |
MHEAIOHFFFMURK-PTYPHENBSA-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