General Information of the Compound
| Compound ID |
CP0453558
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[(2R)-2-[[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]methyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
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| Structure |
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| Formula |
C61H75N15O8
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| Molecular Weight |
1146.368
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1CN[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C61H75N15O8/c1-35(2)53(60(83)71-36(3)55(78)74-52(28-44-31-65-34-69-44)61(84)76-22-12-17-45(76)32-67-49(54(63)77)25-38-13-6-5-7-14-38)75-56(79)37(4)70-58(81)50(26-42-29-66-48-19-11-10-18-46(42)48)73-59(82)51(27-43-30-64-33-68-43)72-57(80)47(62)24-39-20-21-40-15-8-9-16-41(40)23-39/h5-11,13-16,18-21,23,29-31,33-37,45,47,49-53,66-67H,12,17,22,24-28,32,62H2,1-4H3,(H2,63,77)(H,64,68)(H,65,69)(H,70,81)(H,71,83)(H,72,80)(H,73,82)(H,74,78)(H,75,79)/t36-,37+,45-,47+,49+,50+,51+,52+,53+/m1/s1
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| InChIKey |
DBWIMEUEBZNHOJ-PFUHGEEXSA-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