[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]-propan-2-ylamino]methyl]benzoate

C40H53FN2O10 — CID 164822872

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]-propan-2-ylamino]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]-propan-2-ylamino]methyl]benzoate (PubChem CID 164822872) has the molecular formula C40H53FN2O10 and a molecular weight of 740.87 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]-propan-2-ylamino]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]-propan-2-ylamino]methyl]benzoate
• PubChem CID: 164822872
• Molecular Formula: C40H53FN2O10
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.37
• 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]-propan-2-ylamino]methyl]benzoate
• SMILES: COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
• InChI: InChI=1S/C40H53FN2O10/c1-22(2)43(20-32(45)36(47)37(48)33(46)21-44)19-27-15-26(13-14-29(27)30-17-34(51-7)42-18-31(30)41)39(50)52-28-10-8-9-25(16-28)35(24-11-12-24)23(3)38(49)53-40(4,5)6/h8-10,13-18,22-24,32-33,35-37,44-48H,11-12,19-21H2,1-7H3/t23-,32-,33+,35?,36+,37+/m0/s1
• InChIKey: JKKGFTLSYBHGPB-NNRLDXNLSA-N
• XLogP: 4.23
• TPSA: 179.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

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]-propan-2-ylamino]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]-propan-2-ylamino]methyl]benzoate (CID 164822872) 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]-propan-2-ylamino]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]-propan-2-ylamino]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]-propan-2-ylamino]methyl]benzoate is COc1cc(-c2ccc(C(=O)Oc3cccc(C(C4CC4)[C@H](C)C(=O)OC(C)(C)C)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)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]-propan-2-ylamino]methyl]benzoate?

The InChIKey is JKKGFTLSYBHGPB-NNRLDXNLSA-N. The full InChI is InChI=1S/C40H53FN2O10/c1-22(2)43(20-32(45)36(47)37(48)33(46)21-44)19-27-15-26(13-14-29(27)30-17-34(51-7)42-18-31(30)41)39(50)52-28-10-8-9-25(16-28)35(24-11-12-24)23(3)38(49)53-40(4,5)6/h8-10,13-18,22-24,32-33,35-37,44-48H,11-12,19-21H2,1-7H3/t23-,32-,33+,35?,36+,37+/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]-propan-2-ylamino]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]-propan-2-ylamino]methyl]benzoate has a molecular weight of 740.87 g/mol, XLogP of 4.23, 17 rotatable bonds, 5 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]-propan-2-ylamino]methyl]benzoate is sourced from PubChem (CID 164822872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).