General Information of the Compound
| Compound ID |
CP0442116
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| Compound Name |
(3S)-4-[[(2S)-1-[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]hydrazinyl]-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)NNC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C59H81N13O14/c1-32(2)46(66-53(80)42(31-45(74)75)65-56(83)48(35(6)73)68-55(82)43-24-16-26-71(43)58(85)47(33(3)4)67-51(78)39(60)28-36-18-10-7-11-19-36)57(84)69-70-59(86)72-27-17-25-44(72)54(81)64-41(30-38-22-14-9-15-23-38)52(79)62-34(5)50(77)63-40(49(61)76)29-37-20-12-8-13-21-37/h7-15,18-23,32-35,39-44,46-48,73H,16-17,24-31,60H2,1-6H3,(H2,61,76)(H,62,79)(H,63,77)(H,64,81)(H,65,83)(H,66,80)(H,67,78)(H,68,82)(H,69,84)(H,70,86)(H,74,75)/t34-,35+,39+,40-,41-,42-,43-,44-,46-,47-,48-/m0/s1
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| InChIKey |
RESSVZGHISAXEK-WLIVEYNKSA-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