General Information of the Compound
| Compound ID |
CP0432191
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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-(4-hydroxyphenyl)-1-oxopropan-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 |
C59H81N13O18S
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| Molecular Weight |
1292.437
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)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(N)=O
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| InChI |
InChI=1S/C59H81N13O18S/c1-31(2)25-38(53(84)65-35(50(61)81)21-24-91-3)64-47(76)30-62-51(82)39(27-33-13-15-34(73)16-14-33)67-54(85)40(26-32-9-5-4-6-10-32)68-52(83)36(18-20-48(77)78)66-55(86)41(29-49(79)80)69-56(87)43-11-8-23-72(43)59(90)42(28-45(60)74)70-57(88)44-12-7-22-71(44)58(89)37-17-19-46(75)63-37/h4-6,9-10,13-16,31,35-44,73H,7-8,11-12,17-30H2,1-3H3,(H2,60,74)(H2,61,81)(H,62,82)(H,63,75)(H,64,76)(H,65,84)(H,66,86)(H,67,85)(H,68,83)(H,69,87)(H,70,88)(H,77,78)(H,79,80)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
GUHKLCZSDWBQAA-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