RP-69758   Click here for help

GtoPdb Ligand ID: 906

Synonyms: RP 69758
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 3
Rotatable bonds 13
Topological polar surface area 119.05
Molecular weight 474.19
XLogP 2.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(Nc1cccc(c1)CC(=O)O)NCC(=O)N(c1ccccc1)CC(=O)N(c1ccccc1)C
Isomeric SMILES O=C(Nc1cccc(c1)CC(=O)O)NCC(=O)N(c1ccccc1)CC(=O)N(c1ccccc1)C
InChI InChI=1S/C26H26N4O5/c1-29(21-11-4-2-5-12-21)24(32)18-30(22-13-6-3-7-14-22)23(31)17-27-26(35)28-20-10-8-9-19(15-20)16-25(33)34/h2-15H,16-18H2,1H3,(H,33,34)(H2,27,28,35)
InChI Key CRUWRCOXWORZBA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[3-[[2-[[2-(methyl-phenylamino)-2-oxoethyl]-phenylamino]-2-oxoethyl]carbamoylamino]phenyl]acetic acid
Synonyms Click here for help
RP 69758
Database Links Click here for help
CAS Registry No. 138562-23-9 (source: Scifinder)
GtoPdb PubChem SID 135650931
PubChem CID 9847721
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