compound 2b-1 [PMID: 12614873]   Click here for help

GtoPdb Ligand ID: 3696

Compound class: Synthetic organic
Comment: The reference states that the chiral specification for carbon 9 was not determined. The structure shown here does not specify stereochemistry at carbon 9; however, the authors indicate it would be in either the R or S configuration.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 87.9
Molecular weight 584.37
XLogP 5.55
No. Lipinski's rules broken 1
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Canonical SMILES NCC1CCCN(C1)C(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC1)CC1=CCCCCCCC1)c1c(O2)cccc1
Isomeric SMILES NC[C@@H]1CCCN(C1)C(=O)c1ccc2c(c1)C(C(=O)NC1CCN(CC1)CC1=CCCCCCCC1)c1c(O2)cccc1
InChI InChI=1S/C36H48N4O3/c37-23-27-12-9-19-40(25-27)36(42)28-15-16-33-31(22-28)34(30-13-7-8-14-32(30)43-33)35(41)38-29-17-20-39(21-18-29)24-26-10-5-3-1-2-4-6-11-26/h7-8,10,13-16,22,27,29,34H,1-6,9,11-12,17-21,23-25,37H2,(H,38,41)/b26-10+/t27-,34?/m0/s1
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Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 178100585
PubChem CID 73755059
Search Google for chemical match using the InChIKey AAPRNHKWNGDTOT-UXYOARKHSA-N
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