bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate

C36H48F2N4O11S2 — CID 54596588

IUPACbis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O.C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O.O
InChIInChI=1S/2C17H19FN2O2.2CH4O3S.H2O/c2*1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18;2*1-5(2,3)4;/h2*2-9,12,20H,10-11H2,1H3,(H2,19,21);2*1H3,(H,2,3,4);1H2/t2*12-;;;/m00.../s1
InChIKeyIJLBQCWBJQUSCX-MKYDYASUSA-N
MW814.93 g/mol
LogP2.92
Rot. Bonds14

About bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate

bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate (PubChem CID 54596588) has the molecular formula C36H48F2N4O11S2 and a molecular weight of 814.93 g/mol. Its IUPAC name is bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate.

Molecular Properties

Compound Namebis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
PubChem CID54596588
Molecular FormulaC36H48F2N4O11S2
Molecular Weight814.93 g/mol
Exact Mass814.27
IUPAC Namebis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O.C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O.O
InChIInChI=1S/2C17H19FN2O2.2CH4O3S.H2O/c2*1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18;2*1-5(2,3)4;/h2*2-9,12,20H,10-11H2,1H3,(H2,19,21);2*1H3,(H,2,3,4);1H2/t2*12-;;;/m00.../s1
InChIKeyIJLBQCWBJQUSCX-MKYDYASUSA-N
XLogP2.92
TPSA268.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.93
LogP ≤ 52.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide;hydrochloride
CID 67125309
2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-N-methylpropanamide
CID 10064347
(2S)-2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylamino]propanamide;methanesulfonic acid
CID 3038502
(2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-hydroxy-N,N-dimethylpropanamide
CID 54327325
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
CID 39756608
(2S)-2-[[3-[(2-fluorophenyl)methoxy]-1,2-oxazol-5-yl]methylamino]propanamide
CID 67670217
(2S)-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylamino]propanamide
CID 23625206
N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-4-methylsulfonylaniline
CID 133477267
(2S)-2-N-[[4-[(2-fluorophenyl)methoxy]-3-[(2-fluorophenyl)methyl]phenyl]methyl]propane-1,2-diamine;methanesulfonic acid
CID 162313518
2-cyano-N-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 20991735
6-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pyridazine-3-carboxamide
CID 133477298
(2R)-2-[(4-pentoxyphenyl)methylamino]propanamide
CID 93037212

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate?
The IUPAC name of bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate (CID 54596588) is bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate.
What is the SMILES notation for bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate?
The canonical SMILES for bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate is CS(=O)(=O)O.CS(=O)(=O)O.C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O.C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O.O.
What is the InChIKey of bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate?
The InChIKey is IJLBQCWBJQUSCX-MKYDYASUSA-N. The full InChI is InChI=1S/2C17H19FN2O2.2CH4O3S.H2O/c2*1-12(17(19)21)20-10-13-6-8-15(9-7-13)22-11-14-4-2-3-5-16(14)18;2*1-5(2,3)4;/h2*2-9,12,20H,10-11H2,1H3,(H2,19,21);2*1H3,(H,2,3,4);1H2/t2*12-;;;/m00.../s1.
What are the key properties of bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate?
bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate has a molecular weight of 814.93 g/mol, XLogP of 2.92, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-[[4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanamide);methanesulfonic acid;hydrate is sourced from PubChem (CID 54596588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).