General Information of the Compound
| Compound ID |
CP0454748
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| Compound Name |
(2S)-2-[[(5S,8R,13R,16S,19S)-19-(4-aminobutyl)-8-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-benzyl-16-[(4-hydroxyphenyl)methyl]-2-(naphthalen-1-ylmethyl)-1,1,4,7,15,18-hexaoxo-1lambda6,10,11-trithia-2,3,6,14,17,20-hexazacycloicosane-13-carbonyl]amino]-3-methylbutanoic acid
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| Structure |
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| Formula |
C50H64N10O13S3
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| Molecular Weight |
1109.32
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NN(Cc2cccc3ccccc23)S(=O)(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C50H64N10O13S3/c1-29(2)43(50(70)71)57-48(68)41-28-75-74-27-40(55-44(64)36(52)25-42(62)63)47(67)54-39(23-30-11-4-3-5-12-30)49(69)58-60(26-33-15-10-14-32-13-6-7-16-35(32)33)76(72,73)59-37(17-8-9-22-51)45(65)53-38(46(66)56-41)24-31-18-20-34(61)21-19-31/h3-7,10-16,18-21,29,36-41,43,59,61H,8-9,17,22-28,51-52H2,1-2H3,(H,53,65)(H,54,67)(H,55,64)(H,56,66)(H,57,68)(H,58,69)(H,62,63)(H,70,71)/t36-,37-,38-,39-,40-,41-,43-/m0/s1
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| InChIKey |
SZLHFQCWYMFRCK-PDSARRMPSA-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