3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C41H47N2O6PS — CID 102342216

About 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 102342216) has the molecular formula C41H47N2O6PS and a molecular weight of 726.88 g/mol. Its IUPAC name is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 102342216
• Molecular Formula: C41H47N2O6PS
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.29
• IUPAC Name: 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: C#Cc1ccc([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)s1
• InChI: InChI=1S/C41H47N2O6PS/c1-8-36-23-24-40(51-36)38-27-37(49-50(47-26-12-25-42)43(29(2)3)30(4)5)39(48-38)28-46-41(31-13-10-9-11-14-31,32-15-19-34(44-6)20-16-32)33-17-21-35(45-7)22-18-33/h1,9-11,13-24,29-30,37-39H,12,26-28H2,2-7H3/t37-,38+,39+,50?/m0/s1
• InChIKey: MRGIRWZSRCXRDD-PSMAWVAASA-N
• XLogP: 9.25
• TPSA: 82.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 102342216) is 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is C#Cc1ccc([C@H]2C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)[C@@H](COC(c3ccccc3)(c3ccc(OC)cc3)c3ccc(OC)cc3)O2)s1.

What is the InChIKey of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is MRGIRWZSRCXRDD-PSMAWVAASA-N. The full InChI is InChI=1S/C41H47N2O6PS/c1-8-36-23-24-40(51-36)38-27-37(49-50(47-26-12-25-42)43(29(2)3)30(4)5)39(48-38)28-46-41(31-13-10-9-11-14-31,32-15-19-34(44-6)20-16-32)33-17-21-35(45-7)22-18-33/h1,9-11,13-24,29-30,37-39H,12,26-28H2,2-7H3/t37-,38+,39+,50?/m0/s1.

What are the key properties of 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 726.88 g/mol, XLogP of 9.25, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-ethynylthiophen-2-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 102342216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).