General Information of the Compound
| Compound ID |
CP0462396
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| Compound Name |
(3S)-3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-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]-4-oxobutanoic acid
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| Structure |
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| Formula |
C59H85N13O17S
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| Molecular Weight |
1280.47
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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](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
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| InChI |
InChI=1S/C59H85N13O17S/c1-33(2)26-39(52(82)65-36(50(61)80)22-25-90-4)64-47(75)31-62-56(86)45(28-35-16-9-6-10-17-35)71(3)58(88)42(27-34-14-7-5-8-15-34)69-54(84)41(30-49(78)79)68-53(83)40(29-48(76)77)67-51(81)37(18-11-12-23-60)66-55(85)43(32-73)70-57(87)44-19-13-24-72(44)59(89)38-20-21-46(74)63-38/h5-10,14-17,33,36-45,73H,11-13,18-32,60H2,1-4H3,(H2,61,80)(H,62,86)(H,63,74)(H,64,75)(H,65,82)(H,66,85)(H,67,81)(H,68,83)(H,69,84)(H,70,87)(H,76,77)(H,78,79)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
YZNKVBOJVHUHAI-BQBSFLCNSA-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