Synonyms: L-796778 | L796778
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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10
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Hydrogen bond donors
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5
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Rotatable bonds
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22
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Topological polar surface area
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194.79
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Molecular weight
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584.3
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XLogP
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3.25
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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NCCCCC(C(=O)OC)NC(=O)C(NC(=O)NC(C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCCC
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Isomeric SMILES
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NCCCC[C@@H](C(=O)OC)NC(=O)[C@H](NC(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1)CCCC
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InChI
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InChI=1S/C29H40N6O7/c1-3-4-12-23(26(36)32-24(28(38)42-2)13-8-9-18-30)33-29(39)34-25(19-20-10-6-5-7-11-20)27(37)31-21-14-16-22(17-15-21)35(40)41/h5-7,10-11,14-17,23-25H,3-4,8-9,12-13,18-19,30H2,1-2H3,(H,31,37)(H,32,36)(H2,33,34,39)/t23-,24+,25+/m1/s1
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InChI Key
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KEATTYUTWJKTRT-DSITVLBTSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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