5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid

C32H36FNO7 — CID 143059476

IUPAC5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid
SMILESC[C@H](COc1ccccc1)CN(C[C@H]1CCc2cc(Oc3ccc(F)cc3C(=O)O)ccc2O1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H36FNO7/c1-21(20-38-24-8-6-5-7-9-24)18-34(31(37)41-32(2,3)4)19-26-12-10-22-16-25(13-15-28(22)40-26)39-29-14-11-23(33)17-27(29)30(35)36/h5-9,11,13-17,21,26H,10,12,18-20H2,1-4H3,(H,35,36)/t21-,26+/m0/s1
InChIKeyLPSWTYLUOANJAZ-HFZDXXHNSA-N
MW565.64 g/mol
LogP6.96
Rot. Bonds10

About 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid

5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid (PubChem CID 143059476) has the molecular formula C32H36FNO7 and a molecular weight of 565.64 g/mol. Its IUPAC name is 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid
PubChem CID143059476
Molecular FormulaC32H36FNO7
Molecular Weight565.64 g/mol
Exact Mass565.25
IUPAC Name5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid
SMILESC[C@H](COc1ccccc1)CN(C[C@H]1CCc2cc(Oc3ccc(F)cc3C(=O)O)ccc2O1)C(=O)OC(C)(C)C
InChIInChI=1S/C32H36FNO7/c1-21(20-38-24-8-6-5-7-9-24)18-34(31(37)41-32(2,3)4)19-26-12-10-22-16-25(13-15-28(22)40-26)39-29-14-11-23(33)17-27(29)30(35)36/h5-9,11,13-17,21,26H,10,12,18-20H2,1-4H3,(H,35,36)/t21-,26+/m0/s1
InChIKeyLPSWTYLUOANJAZ-HFZDXXHNSA-N
XLogP6.96
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid?
The IUPAC name of 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid (CID 143059476) is 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid is C[C@H](COc1ccccc1)CN(C[C@H]1CCc2cc(Oc3ccc(F)cc3C(=O)O)ccc2O1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid?
The InChIKey is LPSWTYLUOANJAZ-HFZDXXHNSA-N. The full InChI is InChI=1S/C32H36FNO7/c1-21(20-38-24-8-6-5-7-9-24)18-34(31(37)41-32(2,3)4)19-26-12-10-22-16-25(13-15-28(22)40-26)39-29-14-11-23(33)17-27(29)30(35)36/h5-9,11,13-17,21,26H,10,12,18-20H2,1-4H3,(H,35,36)/t21-,26+/m0/s1.
What are the key properties of 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid?
5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid has a molecular weight of 565.64 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[(2R)-2-[[[(2S)-2-methyl-3-phenoxypropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]oxy]benzoic acid is sourced from PubChem (CID 143059476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).