(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide

C40H50F3N4O8P — CID 10996403

About (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide

(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide (PubChem CID 10996403) has the molecular formula C40H50F3N4O8P and a molecular weight of 802.83 g/mol. Its IUPAC name is (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
• PubChem CID: 10996403
• Molecular Formula: C40H50F3N4O8P
• Molecular Weight: 802.83 g/mol
• Exact Mass: 802.33
• IUPAC Name: (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](C(=O)NCCNC(=O)C(F)(F)F)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H50F3N4O8P/c1-27(2)47(28(3)4)56(53-24-10-21-44)55-34-25-35(37(48)45-22-23-46-38(49)40(41,42)43)54-36(34)26-52-39(29-11-8-7-9-12-29,30-13-17-32(50-5)18-14-30)31-15-19-33(51-6)20-16-31/h7-9,11-20,27-28,34-36H,10,22-26H2,1-6H3,(H,45,48)(H,46,49)/t34-,35+,36+,56?/m0/s1
• InChIKey: MMMSQQAMIKHKON-MICLYWDSSA-N
• XLogP: 6.63
• TPSA: 140.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide?

The IUPAC name of (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide (CID 10996403) is (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide.

What is the SMILES notation for (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide?

The canonical SMILES for (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide is COc1ccc(C(OC[C@H]2O[C@@H](C(=O)NCCNC(=O)C(F)(F)F)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide?

The InChIKey is MMMSQQAMIKHKON-MICLYWDSSA-N. The full InChI is InChI=1S/C40H50F3N4O8P/c1-27(2)47(28(3)4)56(53-24-10-21-44)55-34-25-35(37(48)45-22-23-46-38(49)40(41,42)43)54-36(34)26-52-39(29-11-8-7-9-12-29,30-13-17-32(50-5)18-14-30)31-15-19-33(51-6)20-16-31/h7-9,11-20,27-28,34-36H,10,22-26H2,1-6H3,(H,45,48)(H,46,49)/t34-,35+,36+,56?/m0/s1.

What are the key properties of (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide?

(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide has a molecular weight of 802.83 g/mol, XLogP of 6.63, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]oxolane-2-carboxamide is sourced from PubChem (CID 10996403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).