General Information of the Compound
| Compound ID |
CP0489912
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C53H75N13O14S2
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| Molecular Weight |
1182.394
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C53H75N13O14S2/c1-30(2)20-37(50(77)62-35(46(55)73)16-18-81-4)60-42(67)28-58-52(79)41(22-32-14-10-7-11-15-32)66(3)53(80)40(21-31-12-8-6-9-13-31)61-43(68)27-57-48(75)39(25-45(71)72)65-51(78)38(23-33-26-56-29-59-33)64-49(76)36(17-19-82-5)63-47(74)34(54)24-44(69)70/h6-15,26,29-30,34-41H,16-25,27-28,54H2,1-5H3,(H2,55,73)(H,56,59)(H,57,75)(H,58,79)(H,60,67)(H,61,68)(H,62,77)(H,63,74)(H,64,76)(H,65,78)(H,69,70)(H,71,72)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
AWMSWGJKRLLBPT-PVEGFDORSA-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