General Information of the Compound
| Compound ID |
CP0774177
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| Compound Name |
4-Methyl-2-{(S)-methyl-1-(S)-2-[(S)-2-[((S)-{1-[(S)-2-((S)-2-amino-5-guanidino-pentanoylamino)-5-guanidino-1-oxo-pentyl]-pyrrolidin-2-yl}-oxo-methyl)-methyl-amino]-3-(4-hydroxy-phenyl)-1-oxo-propylamino]-3-oxo-pentylamino}-pentanoic acid
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| Structure |
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| Formula |
C39H66N12O8
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| Molecular Weight |
831.033
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| Canonical SMILES |
CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O
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| InChI |
InChI=1S/C39H66N12O8/c1-6-23(4)31(34(55)48-28(37(58)59)20-22(2)3)49-33(54)30(21-24-13-15-25(52)16-14-24)50(5)36(57)29-12-9-19-51(29)35(56)27(11-8-18-46-39(43)44)47-32(53)26(40)10-7-17-45-38(41)42/h13-16,22-23,26-31,52H,6-12,17-21,40H2,1-5H3,(H,47,53)(H,48,55)(H,49,54)(H,58,59)(H4,41,42,45)(H4,43,44,46)/t23-,26+,27+,28+,29+,30+,31+/m1/s1
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| InChIKey |
RTIRQTFTSPTYEP-QMBHAVLVSA-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