[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate

C37H47FN2O10 — CID 164822863

IUPAC[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(F)cn1
InChIInChI=1S/C37H47FN2O10/c1-20(35(46)50-37(2,3)4)32(21-9-10-21)22-7-6-8-25(14-22)49-36(47)23-11-12-26(27-15-31(48-5)40-17-28(27)38)24(13-23)16-39-18-29(42)33(44)34(45)30(43)19-41/h6-8,11-15,17,20-21,29-30,32-34,39,41-45H,9-10,16,18-19H2,1-5H3/t20-,29-,30+,32?,33+,34+/m0/s1
InChIKeyQGXWVIJMTPESJQ-VWENJOGISA-N
MW698.78 g/mol
LogP3.11
Rot. Bonds16

About [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate

[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate (PubChem CID 164822863) has the molecular formula C37H47FN2O10 and a molecular weight of 698.78 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate.

Molecular Properties

Compound Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate
PubChem CID164822863
Molecular FormulaC37H47FN2O10
Molecular Weight698.78 g/mol
Exact Mass698.32
IUPAC Name[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(F)cn1
InChIInChI=1S/C37H47FN2O10/c1-20(35(46)50-37(2,3)4)32(21-9-10-21)22-7-6-8-25(14-22)49-36(47)23-11-12-26(27-15-31(48-5)40-17-28(27)38)24(13-23)16-39-18-29(42)33(44)34(45)30(43)19-41/h6-8,11-15,17,20-21,29-30,32-34,39,41-45H,9-10,16,18-19H2,1-5H3/t20-,29-,30+,32?,33+,34+/m0/s1
InChIKeyQGXWVIJMTPESJQ-VWENJOGISA-N
XLogP3.11
TPSA187.90 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 53.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate?
The IUPAC name of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate (CID 164822863) is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate.
What is the SMILES notation for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate?
The canonical SMILES for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate is COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(F)cn1.
What is the InChIKey of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate?
The InChIKey is QGXWVIJMTPESJQ-VWENJOGISA-N. The full InChI is InChI=1S/C37H47FN2O10/c1-20(35(46)50-37(2,3)4)32(21-9-10-21)22-7-6-8-25(14-22)49-36(47)23-11-12-26(27-15-31(48-5)40-17-28(27)38)24(13-23)16-39-18-29(42)33(44)34(45)30(43)19-41/h6-8,11-15,17,20-21,29-30,32-34,39,41-45H,9-10,16,18-19H2,1-5H3/t20-,29-,30+,32?,33+,34+/m0/s1.
What are the key properties of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate?
[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate has a molecular weight of 698.78 g/mol, XLogP of 3.11, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]benzoate is sourced from PubChem (CID 164822863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).