compound 5 [PMID: 24900526]   

GtoPdb Ligand ID: 7869

Compound class: Synthetic organic
Comment: Prodrug from compound 3 [PMID: 24900526].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 2
Rotatable bonds 16
Topological polar surface area 168
Molecular weight 589.21
XLogP 3.13
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES COc1ccc(cc1)S(=O)(=O)N(C(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)CC(C)C)CC(=O)O
Isomeric SMILES COc1ccc(cc1)S(=O)(=O)N(C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)CC(C)C)CC(=O)O
InChI InChI=1S/C28H35N3O9S/c1-19(2)16-23(27(35)31(17-25(32)33)41(37,38)22-13-11-21(39-3)12-14-22)29-26(34)24-10-7-15-30(24)28(36)40-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,19,23-24H,7,10,15-18H2,1-3H3,(H,29,34)(H,32,33)/t23-,24-/m0/s1
InChI Key QXROXWFFCFLRBZ-ZEQRLZLVSA-N
Classification
Compound class Synthetic organic
Is prodrug? Yes
Active form compound 1 [PMID: 24900526]
IUPAC Name
2-[(4-methoxyphenyl)sulfonyl-[(2S)-4-methyl-2-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetic acid
Database Links
ChEMBL Ligand CHEMBL2205660
GtoPdb PubChem SID 223366199
PubChem CID 66560622
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