N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide

C47H53N4O7P — CID 10974853

About N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide

N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide (PubChem CID 10974853) has the molecular formula C47H53N4O7P and a molecular weight of 816.94 g/mol. Its IUPAC name is N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide
• PubChem CID: 10974853
• Molecular Formula: C47H53N4O7P
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.37
• IUPAC Name: N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](c3ccc(NC(=O)c4ccccc4)nc3)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H53N4O7P/c1-33(2)51(34(3)4)59(56-29-13-28-48)58-43-30-42(36-18-27-45(49-31-36)50-46(52)35-14-9-7-10-15-35)57-44(43)32-55-47(37-16-11-8-12-17-37,38-19-23-40(53-5)24-20-38)39-21-25-41(54-6)26-22-39/h7-12,14-27,31,33-34,42-44H,13,29-30,32H2,1-6H3,(H,49,50,52)/t42-,43+,44-,59?/m1/s1
• InChIKey: YVMMIZLCGVNRHE-FRNDIXAASA-N
• XLogP: 9.85
• TPSA: 124.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
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 N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide?

The IUPAC name of N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide (CID 10974853) is N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide?

The canonical SMILES for N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](c3ccc(NC(=O)c4ccccc4)nc3)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide?

The InChIKey is YVMMIZLCGVNRHE-FRNDIXAASA-N. The full InChI is InChI=1S/C47H53N4O7P/c1-33(2)51(34(3)4)59(56-29-13-28-48)58-43-30-42(36-18-27-45(49-31-36)50-46(52)35-14-9-7-10-15-35)57-44(43)32-55-47(37-16-11-8-12-17-37,38-19-23-40(53-5)24-20-38)39-21-25-41(54-6)26-22-39/h7-12,14-27,31,33-34,42-44H,13,29-30,32H2,1-6H3,(H,49,50,52)/t42-,43+,44-,59?/m1/s1.

What are the key properties of N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide?

N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide has a molecular weight of 816.94 g/mol, XLogP of 9.85, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 10974853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).