RP73870   Click here for help

GtoPdb Ligand ID: 3523

Synonyms: RP 73870
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 15
Topological polar surface area 153.73
Molecular weight 554.18
XLogP 1.53
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1cccc(c1)N(C(=O)CNC(=O)Nc1cccc(c1)CCS(=O)(=O)O)CC(=O)N(c1ccccc1)C
Isomeric SMILES COc1cccc(c1)N(C(=O)CNC(=O)Nc1cccc(c1)CCS(=O)(=O)O)CC(=O)N(c1ccccc1)C
InChI InChI=1S/C27H30N4O7S/c1-30(22-10-4-3-5-11-22)26(33)19-31(23-12-7-13-24(17-23)38-2)25(32)18-28-27(34)29-21-9-6-8-20(16-21)14-15-39(35,36)37/h3-13,16-17H,14-15,18-19H2,1-2H3,(H2,28,29,34)(H,35,36,37)
InChI Key NGZMTMPEGDUWJQ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[[2-[(3-methoxyphenyl)-[2-(methyl-phenylamino)-2-oxoethyl]amino]-2-oxoethyl]carbamoylamino]phenyl]ethanesulfonic acid
Synonyms Click here for help
RP 73870
Database Links Click here for help
CAS Registry No. 197012-43-4 (source: Scifinder)
GtoPdb PubChem SID 178100503
PubChem CID 5311414
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