General Information of the Compound
| Compound ID |
CP0413909
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-(2-phenylethyl)carbamoyl]amino]-3-phenylpropanoyl]amino]hexanamide
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| Structure |
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| Formula |
C44H56N12O6
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| Molecular Weight |
849.01
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| Canonical SMILES |
C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(CCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C44H56N12O6/c1-28(51-42(60)38(23-31-25-49-35-17-9-8-16-33(31)35)53-41(59)34(46)24-32-26-48-27-50-32)40(58)55-56(21-19-29-12-4-2-5-13-29)44(62)54-37(22-30-14-6-3-7-15-30)43(61)52-36(39(47)57)18-10-11-20-45/h2-9,12-17,25-28,34,36-38,49H,10-11,18-24,45-46H2,1H3,(H2,47,57)(H,48,50)(H,51,60)(H,52,61)(H,53,59)(H,54,62)(H,55,58)/t28-,34-,36-,37+,38+/m0/s1
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| InChIKey |
OHWLNOHOUKGMFT-SNBYGVJCSA-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