N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C46H52N5O8P — CID 21051769

About N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 21051769) has the molecular formula C46H52N5O8P and a molecular weight of 833.92 g/mol. Its IUPAC name is N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 21051769
• Molecular Formula: C46H52N5O8P
• Molecular Weight: 833.92 g/mol
• Exact Mass: 833.36
• IUPAC Name: N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1
• InChI: InChI=1S/C46H52N5O8P/c1-31(2)51(32(3)4)60(57-29-13-27-47)59-39-30-41(50-28-26-40(49-45(50)54)48-44(53)33-14-9-7-10-15-33)58-42(39)43(52)46(34-16-11-8-12-17-34,35-18-22-37(55-5)23-19-35)36-20-24-38(56-6)25-21-36/h7-12,14-26,28,31-32,39,41-43,52H,13,29-30H2,1-6H3,(H,48,49,53,54)/t39-,41+,42-,43?,60?/m0/s1
• InChIKey: GSLAPCSOTWMOHD-JXIVDCFVSA-N
• XLogP: 7.86
• TPSA: 157.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.92
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 21051769) is N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(c2ccccc2)(c2ccc(OC)cc2)C(O)[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C[C@@H]2OP(OCCC#N)N(C(C)C)C(C)C)cc1.

What is the InChIKey of N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is GSLAPCSOTWMOHD-JXIVDCFVSA-N. The full InChI is InChI=1S/C46H52N5O8P/c1-31(2)51(32(3)4)60(57-29-13-27-47)59-39-30-41(50-28-26-40(49-45(50)54)48-44(53)33-14-9-7-10-15-33)58-42(39)43(52)46(34-16-11-8-12-17-34,35-18-22-37(55-5)23-19-35)36-20-24-38(56-6)25-21-36/h7-12,14-26,28,31-32,39,41-43,52H,13,29-30H2,1-6H3,(H,48,49,53,54)/t39-,41+,42-,43?,60?/m0/s1.

What are the key properties of N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 833.92 g/mol, XLogP of 7.86, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 21051769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).