General Information of the Compound
| Compound ID |
CP0449782
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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-(4-cyanophenyl)propanoyl]amino]-3-methylpentanamide
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| Structure |
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| Formula |
C39H64N12O8
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| Molecular Weight |
829.017
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(cc1)C#N)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/C39H64N12O8/c1-7-22(5)31(33(42)54)50-37(58)29(17-24-11-13-25(18-40)14-12-24)49-35(56)27(10-9-15-45-39(43)44)47-30(53)19-46-38(59)32(23(6)8-2)51-36(57)28(16-21(3)4)48-34(55)26(41)20-52/h11-14,21-23,26-29,31-32,52H,7-10,15-17,19-20,41H2,1-6H3,(H2,42,54)(H,46,59)(H,47,53)(H,48,55)(H,49,56)(H,50,58)(H,51,57)(H4,43,44,45)/t22-,23-,26-,27-,28-,29-,31-,32-/m0/s1
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| InChIKey |
WAFCLEPGNVLBBP-GFWSYSKKSA-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