General Information of the Compound
| Compound ID |
CP0546577
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[[[(2R)-3-(1H-indol-3-yl)-2-(propanoylamino)propanoyl]amino]-(2-methylpropyl)carbamoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C45H58N10O6
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| Molecular Weight |
835.023
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| Canonical SMILES |
CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NN(CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C45H58N10O6/c1-4-40(56)50-39(24-31-26-49-35-19-11-9-17-33(31)35)44(60)54-55(27-28(2)3)45(61)53-38(23-30-25-48-34-18-10-8-16-32(30)34)43(59)52-37(22-29-14-6-5-7-15-29)42(58)51-36(41(47)57)20-12-13-21-46/h5-11,14-19,25-26,28,36-39,48-49H,4,12-13,20-24,27,46H2,1-3H3,(H2,47,57)(H,50,56)(H,51,58)(H,52,59)(H,53,61)(H,54,60)/t36-,37+,38-,39+/m0/s1
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| InChIKey |
HDWNYQBWQVUPDG-FHEXXAODSA-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