compound 1754-31 [PMID: 23788657]   Click here for help

GtoPdb Ligand ID: 6263

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 113.5
Molecular weight 721.42
XLogP 6.63
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CC(C1CNC(=O)C(=O)N1CC1CCCN1CC(N1CC(Cc2ccc(cc2)O)N(C(=O)C1=O)CC1CCCCC1)Cc1ccc2c(c1)cccc2)C
Isomeric SMILES CC([C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@H](N1C[C@@H](Cc2ccc(cc2)O)N(C(=O)C1=O)CC1CCCCC1)Cc1ccc2c(c1)cccc2)C
InChI InChI=1S/C43H55N5O5/c1-29(2)39-24-44-40(50)41(51)48(39)27-35-13-8-20-45(35)26-36(23-32-14-17-33-11-6-7-12-34(33)21-32)47-28-37(22-30-15-18-38(49)19-16-30)46(42(52)43(47)53)25-31-9-4-3-5-10-31/h6-7,11-12,14-19,21,29,31,35-37,39,49H,3-5,8-10,13,20,22-28H2,1-2H3,(H,44,50)/t35-,36+,37+,39+/m0/s1
InChI Key RWNPDBWKKCTTOI-WIQNKZILSA-N
Classification Click here for help
Compound class Synthetic organic
Database Links Click here for help
GtoPdb PubChem SID 178102883
PubChem CID 91827351
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