N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide

C46H59N6O9P — CID 165093399

About N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide

N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide (PubChem CID 165093399) has the molecular formula C46H59N6O9P and a molecular weight of 870.98 g/mol. Its IUPAC name is N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide
• PubChem CID: 165093399
• Molecular Formula: C46H59N6O9P
• Molecular Weight: 870.98 g/mol
• Exact Mass: 870.41
• IUPAC Name: N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide
• SMILES: [C-]#[N+]CCOP(O[C@@H]1C(OCOCOCCC#N)[C@H](N2C=CC(NC(C)=O)NC2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(C)cc1)c1ccc(C)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C46H59N6O9P/c1-32(2)52(33(3)4)62(59-28-25-48-8)61-42-40(60-44(43(42)57-31-56-30-55-27-12-24-47)51-26-23-41(49-36(7)53)50-45(51)54)29-58-46(37-13-10-9-11-14-37,38-19-15-34(5)16-20-38)39-21-17-35(6)18-22-39/h9-11,13-23,26,32-33,40-44H,12,25,27-31H2,1-7H3,(H,49,53)(H,50,54)/t40-,41?,42+,43?,44-,62?/m1/s1
• InChIKey: GOMWHKXQCIEFBH-RCAOCZRLSA-N
• XLogP: 7.25
• TPSA: 157.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.98
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

The IUPAC name of N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide (CID 165093399) is N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide.

What is the SMILES notation for N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

The canonical SMILES for N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide is [C-]#[N+]CCOP(O[C@@H]1C(OCOCOCCC#N)[C@H](N2C=CC(NC(C)=O)NC2=O)O[C@@H]1COC(c1ccccc1)(c1ccc(C)cc1)c1ccc(C)cc1)N(C(C)C)C(C)C.

What is the InChIKey of N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

The InChIKey is GOMWHKXQCIEFBH-RCAOCZRLSA-N. The full InChI is InChI=1S/C46H59N6O9P/c1-32(2)52(33(3)4)62(59-28-25-48-8)61-42-40(60-44(43(42)57-31-56-30-55-27-12-24-47)51-26-23-41(49-36(7)53)50-45(51)54)29-58-46(37-13-10-9-11-14-37,38-19-15-34(5)16-20-38)39-21-17-35(6)18-22-39/h9-11,13-23,26,32-33,40-44H,12,25,27-31H2,1-7H3,(H,49,53)(H,50,54)/t40-,41?,42+,43?,44-,62?/m1/s1.

What are the key properties of N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide?

N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide has a molecular weight of 870.98 g/mol, XLogP of 7.25, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,4S,5R)-5-[[bis(4-methylphenyl)-phenylmethoxy]methyl]-3-(2-cyanoethoxymethoxymethoxy)-4-[[di(propan-2-yl)amino]-(2-isocyanoethoxy)phosphanyl]oxyoxolan-2-yl]-2-oxo-1,6-dihydropyrimidin-6-yl]acetamide is sourced from PubChem (CID 165093399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).