General Information of the Compound
| Compound ID |
CP0456518
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| Compound Name |
(3S)-4-[[(2S)-1-[[2-[(2S)-2-[[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl-benzylamino]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C59H81N13O14
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| Molecular Weight |
1196.374
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C59H81N13O14/c1-33(2)47(66-53(80)42(30-46(75)76)65-57(84)49(36(6)73)68-54(81)43-24-17-27-71(43)58(85)48(34(3)4)67-52(79)40(60)28-37-18-10-7-11-19-37)56(83)62-31-45(74)70-26-16-25-44(70)55(82)69-72(32-39-22-14-9-15-23-39)59(86)63-35(5)51(78)64-41(50(61)77)29-38-20-12-8-13-21-38/h7-15,18-23,33-36,40-44,47-49,73H,16-17,24-32,60H2,1-6H3,(H2,61,77)(H,62,83)(H,63,86)(H,64,78)(H,65,84)(H,66,80)(H,67,79)(H,68,81)(H,69,82)(H,75,76)/t35-,36+,40+,41-,42-,43-,44-,47-,48-,49-/m0/s1
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| InChIKey |
BCAMEEMAKCVCER-SCVVAMOKSA-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