General Information of the Compound
| Compound ID |
CP0424646
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| Compound Name |
2-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-methyl-butyrylamino)-propionylamino]-pentanedioic acid(Ac-Val-Met-Sta-Val-Ala-Glu-COOH)
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| Structure |
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| Formula |
C33H58N6O11S
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| Molecular Weight |
746.925
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C33H58N6O11S/c1-16(2)14-23(38-30(46)21(12-13-51-9)36-32(48)27(17(3)4)35-20(8)40)24(41)15-25(42)39-28(18(5)6)31(47)34-19(7)29(45)37-22(33(49)50)10-11-26(43)44/h16-19,21-24,27-28,41H,10-15H2,1-9H3,(H,34,47)(H,35,40)(H,36,48)(H,37,45)(H,38,46)(H,39,42)(H,43,44)(H,49,50)/t19-,21-,22-,23?,24?,27-,28-/m0/s1
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| InChIKey |
IHIVHKGVTWSIFN-OOFRUJBGSA-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