N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C46H52N5O9P — CID 155649571

About N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 155649571) has the molecular formula C46H52N5O9P and a molecular weight of 849.92 g/mol. Its IUPAC name is N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 155649571
• Molecular Formula: C46H52N5O9P
• Molecular Weight: 849.92 g/mol
• Exact Mass: 849.35
• IUPAC Name: N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@](n3ccc(NC(=O)c4ccccc4)nc3=O)(P(=O)(OCCC#N)N(C(C)C)C(C)C)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C46H52N5O9P/c1-32(2)51(33(3)4)61(55,59-29-13-27-47)45(50-28-26-42(49-44(50)54)48-43(53)34-14-9-7-10-15-34)30-40(52)41(60-45)31-58-46(35-16-11-8-12-17-35,36-18-22-38(56-5)23-19-36)37-20-24-39(57-6)25-21-37/h7-12,14-26,28,32-33,40-41,52H,13,29-31H2,1-6H3,(H,48,49,53,54)/t40-,41+,45-,61?/m0/s1
• InChIKey: BKMZOLFWJXXAFG-OQJRABJNSA-N
• XLogP: 7.52
• TPSA: 174.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.92
LogP ≤ 5	7.52
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-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 155649571) is N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

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

What is the InChIKey of N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is BKMZOLFWJXXAFG-OQJRABJNSA-N. The full InChI is InChI=1S/C46H52N5O9P/c1-32(2)51(33(3)4)61(55,59-29-13-27-47)45(50-28-26-42(49-44(50)54)48-43(53)34-14-9-7-10-15-34)30-40(52)41(60-45)31-58-46(35-16-11-8-12-17-35,36-18-22-38(56-5)23-19-36)37-20-24-39(57-6)25-21-37/h7-12,14-26,28,32-33,40-41,52H,13,29-31H2,1-6H3,(H,48,49,53,54)/t40-,41+,45-,61?/m0/s1.

What are the key properties of N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 849.92 g/mol, XLogP of 7.52, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphoryl]-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 155649571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).