[3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]phenyl] 4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoate

C37H47FN2O9 — CID 165021524

About [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]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-oxobutyl]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 165021524) has the molecular formula C37H47FN2O9 and a molecular weight of 682.79 g/mol. Its IUPAC name is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]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-oxobutyl]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: 165021524
• Molecular Formula: C37H47FN2O9
• Molecular Weight: 682.79 g/mol
• Exact Mass: 682.33
• IUPAC Name: [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]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(C)=O)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/C37H47FN2O9/c1-20(2)40(18-31(43)35(45)36(46)32(44)19-41)17-26-13-25(11-12-28(26)29-15-33(48-5)39-16-30(29)38)37(47)49-27-8-6-7-24(14-27)34(23-9-10-23)21(3)22(4)42/h6-8,11-16,20-21,23,31-32,34-36,41,43-46H,9-10,17-19H2,1-5H3/t21-,31+,32-,34?,35-,36-/m1/s1
• InChIKey: BECBFFRBOHPROA-BCSMMHALSA-N
• XLogP: 3.48
• TPSA: 169.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.79
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-oxobutyl]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-oxobutyl]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 165021524) is [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]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-oxobutyl]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-oxobutyl]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(C)=O)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-oxobutyl]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 BECBFFRBOHPROA-BCSMMHALSA-N. The full InChI is InChI=1S/C37H47FN2O9/c1-20(2)40(18-31(43)35(45)36(46)32(44)19-41)17-26-13-25(11-12-28(26)29-15-33(48-5)39-16-30(29)38)37(47)49-27-8-6-7-24(14-27)34(23-9-10-23)21(3)22(4)42/h6-8,11-16,20-21,23,31-32,34-36,41,43-46H,9-10,17-19H2,1-5H3/t21-,31+,32-,34?,35-,36-/m1/s1.

What are the key properties of [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]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-oxobutyl]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 682.79 g/mol, XLogP of 3.48, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R,2S)-1-cyclopropyl-2-methyl-3-oxobutyl]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 165021524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).