methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate

C35H38F2N4O6 — CID 162617335

About methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate

methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate (PubChem CID 162617335) has the molecular formula C35H38F2N4O6 and a molecular weight of 648.71 g/mol. Its IUPAC name is methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate
• PubChem CID: 162617335
• Molecular Formula: C35H38F2N4O6
• Molecular Weight: 648.71 g/mol
• Exact Mass: 648.28
• IUPAC Name: methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate
• SMILES: [H]/N=C(\ON1CCC[C@H]1C(=O)OC)c1cccc(-c2cccc(-c3nc4cc(CN[C@@H]5CCC[C@@H]5O)c(OC(F)F)cc4o3)c2C)c1C
• InChI: InChI=1S/C35H38F2N4O6/c1-19-22(8-4-10-24(19)32(38)47-41-15-7-13-28(41)34(43)44-3)23-9-5-11-25(20(23)2)33-40-27-16-21(18-39-26-12-6-14-29(26)42)30(46-35(36)37)17-31(27)45-33/h4-5,8-11,16-17,26,28-29,35,38-39,42H,6-7,12-15,18H2,1-3H3/b38-32-/t26-,28+,29+/m1/s1
• InChIKey: LHGXRIREJHMQFS-BMIFSJIKSA-N
• XLogP: 6.28
• TPSA: 130.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.71
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate (CID 162617335) is methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate is [H]/N=C(\ON1CCC[C@H]1C(=O)OC)c1cccc(-c2cccc(-c3nc4cc(CN[C@@H]5CCC[C@@H]5O)c(OC(F)F)cc4o3)c2C)c1C.

What is the InChIKey of methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate?

The InChIKey is LHGXRIREJHMQFS-BMIFSJIKSA-N. The full InChI is InChI=1S/C35H38F2N4O6/c1-19-22(8-4-10-24(19)32(38)47-41-15-7-13-28(41)34(43)44-3)23-9-5-11-25(20(23)2)33-40-27-16-21(18-39-26-12-6-14-29(26)42)30(46-35(36)37)17-31(27)45-33/h4-5,8-11,16-17,26,28-29,35,38-39,42H,6-7,12-15,18H2,1-3H3/b38-32-/t26-,28+,29+/m1/s1.

What are the key properties of methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate?

methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate has a molecular weight of 648.71 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-1-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2S)-2-hydroxycyclopentyl]amino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylbenzenecarboximidoyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 162617335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).