General Information of the Compound
| Compound ID |
CP0432196
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| Compound Name |
(4S)-5-[[(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]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-4-oxo-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C55H81N13O17S
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| Molecular Weight |
1228.394
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(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(C)C)C(N)=O
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| InChI |
InChI=1S/C55H81N13O17S/c1-28(2)23-34(48(78)61-31(46(57)76)19-22-86-5)60-42(71)27-58-53(83)45(29(3)4)66-50(80)35(24-30-11-7-6-8-12-30)63-47(77)32(16-18-43(72)73)62-49(79)36(26-44(74)75)64-51(81)38-13-10-21-68(38)55(85)37(25-40(56)69)65-52(82)39-14-9-20-67(39)54(84)33-15-17-41(70)59-33/h6-8,11-12,28-29,31-39,45H,9-10,13-27H2,1-5H3,(H2,56,69)(H2,57,76)(H,58,83)(H,59,70)(H,60,71)(H,61,78)(H,62,79)(H,63,77)(H,64,81)(H,65,82)(H,66,80)(H,72,73)(H,74,75)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,45-/m0/s1
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| InChIKey |
GVLVLKCIPHQAFA-MLKOBGDHSA-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