General Information of the Compound
| Compound ID |
CP0850781
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| Compound Name |
(S)-2-((S)-2-amino-3-hydroxypropanamido)-N-((3S,4S,7S,10S,16S,17S)-4-carbamoyl-10-(3-guanidinopropyl)-3,17-dimethyl-7-(4-nitrobenzyl)-6,9,12,15-tetraoxo-5,8,11,14-tetraazanonadecan-16-yl)-4-methylpentanamide
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| Structure |
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| Formula |
C38H64N12O10
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| Molecular Weight |
849.004
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)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/C38H64N12O10/c1-7-21(5)30(32(40)53)48-36(57)28(17-23-11-13-24(14-12-23)50(59)60)47-34(55)26(10-9-15-43-38(41)42)45-29(52)18-44-37(58)31(22(6)8-2)49-35(56)27(16-20(3)4)46-33(54)25(39)19-51/h11-14,20-22,25-28,30-31,51H,7-10,15-19,39H2,1-6H3,(H2,40,53)(H,44,58)(H,45,52)(H,46,54)(H,47,55)(H,48,57)(H,49,56)(H4,41,42,43)/t21-,22-,25-,26-,27-,28-,30-,31-/m0/s1
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| InChIKey |
DRYKPIUXTBKQEF-LCEIJQIJSA-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