General Information of the Compound
| Compound ID |
CP0499990
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| Compound Name |
(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-[(4-hydroxyphenyl)methyl]carbamoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]hexanamide
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| Structure |
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| Formula |
C37H50N12O7
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| Molecular Weight |
774.884
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| Canonical SMILES |
C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C37H50N12O7/c1-21(33(52)46-30(32(40)51)9-5-6-14-38)44-36(55)31(15-24-17-42-29-8-4-3-7-27(24)29)47-34(53)22(2)45-37(56)49(19-23-10-12-26(50)13-11-23)48-35(54)28(39)16-25-18-41-20-43-25/h3-4,7-8,10-13,17-18,20-22,28,30-31,42,50H,5-6,9,14-16,19,38-39H2,1-2H3,(H2,40,51)(H,41,43)(H,44,55)(H,45,56)(H,46,52)(H,47,53)(H,48,54)/t21-,22+,28+,30+,31+/m1/s1
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| InChIKey |
RKMGYRGLTFKANB-NNBHCPOASA-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