Synonyms: SR 120819A | SR-120819A
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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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3
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Rotatable bonds
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17
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Topological polar surface area
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145.58
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Molecular weight
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750.39
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XLogP
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6.02
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No. Lipinski's rules broken
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2
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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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CN(CC1CCC(CC1)CN=C(c1ccc(cc1)CC(C(=O)N1CCCC1)NC(=O)C(NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccccc1)N)C
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Isomeric SMILES
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CN(C[C@@H]1CC[C@@H](CC1)C/N=C(/c1ccc(cc1)C[C@H](C(=O)N1CCCC1)NC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)cccc2)Cc1ccccc1)\N)C
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InChI
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InChI=1S/C43H54N6O4S/c1-48(2)30-34-16-14-33(15-17-34)29-45-41(44)36-20-18-32(19-21-36)27-40(43(51)49-24-8-9-25-49)46-42(50)39(26-31-10-4-3-5-11-31)47-54(52,53)38-23-22-35-12-6-7-13-37(35)28-38/h3-7,10-13,18-23,28,33-34,39-40,47H,8-9,14-17,24-27,29-30H2,1-2H3,(H2,44,45)(H,46,50)/t33-,34+,39-,40-/m1/s1
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InChI Key
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GKKPXBHNFVDHAQ-GWOGJWAKSA-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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