[[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate

C35H47N2O6P — CID 101112085

About [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate

[[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate (PubChem CID 101112085) has the molecular formula C35H47N2O6P and a molecular weight of 622.74 g/mol. Its IUPAC name is [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate.

Molecular Properties

• Compound Name: [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate
• PubChem CID: 101112085
• Molecular Formula: C35H47N2O6P
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.32
• IUPAC Name: [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate
• SMILES: [H]/N=C(\CC)OP(O[C@H]1CCO[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C35H47N2O6P/c1-8-34(36)43-44(37(25(2)3)26(4)5)42-32-22-23-40-33(32)24-41-35(27-12-10-9-11-13-27,28-14-18-30(38-6)19-15-28)29-16-20-31(39-7)21-17-29/h9-21,25-26,32-33,36H,8,22-24H2,1-7H3/b36-34+/t32-,33+,44?/m0/s1
• InChIKey: WLNLOMZNUDYTAS-AZSYFHOQSA-N
• XLogP: 7.94
• TPSA: 82.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate?

The IUPAC name of [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate (CID 101112085) is [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate.

What is the SMILES notation for [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate?

The canonical SMILES for [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate is [H]/N=C(\CC)OP(O[C@H]1CCO[C@@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)N(C(C)C)C(C)C.

What is the InChIKey of [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate?

The InChIKey is WLNLOMZNUDYTAS-AZSYFHOQSA-N. The full InChI is InChI=1S/C35H47N2O6P/c1-8-34(36)43-44(37(25(2)3)26(4)5)42-32-22-23-40-33(32)24-41-35(27-12-10-9-11-13-27,28-14-18-30(38-6)19-15-28)29-16-20-31(39-7)21-17-29/h9-21,25-26,32-33,36H,8,22-24H2,1-7H3/b36-34+/t32-,33+,44?/m0/s1.

What are the key properties of [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate?

[[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate has a molecular weight of 622.74 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl] propanimidate is sourced from PubChem (CID 101112085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).