General Information of the Compound
| Compound ID |
CP0432195
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| Compound Name |
(3S)-4-[[(2S)-1-[[(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]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[(2S)-1-[(2S)-4-amino-4-oxo-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C59H81N13O17S
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| Molecular Weight |
1276.438
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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)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
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| InChI |
InChI=1S/C59H81N13O17S/c1-32(2)25-37(51(81)65-35(50(61)80)21-24-90-4)64-47(75)31-62-54(84)44(27-34-15-9-6-10-16-34)70(3)57(87)40(26-33-13-7-5-8-14-33)68-53(83)38(29-48(76)77)66-52(82)39(30-49(78)79)67-55(85)42-17-12-23-72(42)59(89)41(28-45(60)73)69-56(86)43-18-11-22-71(43)58(88)36-19-20-46(74)63-36/h5-10,13-16,32,35-44H,11-12,17-31H2,1-4H3,(H2,60,73)(H2,61,80)(H,62,84)(H,63,74)(H,64,75)(H,65,81)(H,66,82)(H,67,85)(H,68,83)(H,69,86)(H,76,77)(H,78,79)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
LEDWNHYVZKDSFC-BLDAPKAQSA-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