General Information of the Compound
| Compound ID |
CP0494995
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| Compound Name |
4-[2-(2-{4-[2-(2-Acetylamino-3-methyl-butyrylamino)-4-methylsulfanyl-butyrylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-phenyl-propionylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid(Ac-Val-Met-Sta-Phe-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C46H67N7O12S
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| Molecular Weight |
942.146
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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](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
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| InChI |
InChI=1S/C46H67N7O12S/c1-26(2)22-34(52-43(61)33(20-21-66-7)51-45(63)40(27(3)4)48-29(6)54)37(55)25-38(56)49-35(23-30-14-10-8-11-15-30)44(62)47-28(5)41(59)50-32(18-19-39(57)58)42(60)53-36(46(64)65)24-31-16-12-9-13-17-31/h8-17,26-28,32-37,40,55H,18-25H2,1-7H3,(H,47,62)(H,48,54)(H,49,56)(H,50,59)(H,51,63)(H,52,61)(H,53,60)(H,57,58)(H,64,65)/t28-,32-,33-,34?,35-,36-,37?,40-/m0/s1
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| InChIKey |
KNEVGEUAYGVXMT-FMBDCQCDSA-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