N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C47H54N5O9P — CID 171699387

About N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 171699387) has the molecular formula C47H54N5O9P and a molecular weight of 863.95 g/mol. Its IUPAC name is N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 171699387
• Molecular Formula: C47H54N5O9P
• Molecular Weight: 863.95 g/mol
• Exact Mass: 863.37
• IUPAC Name: N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C(OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H54N5O9P/c1-32(2)52(33(3)4)62(59-30-14-28-48)61-42-40(60-45(43(42)57-7)51-29-27-41(50-46(51)54)49-44(53)34-15-10-8-11-16-34)31-58-47(35-17-12-9-13-18-35,36-19-23-38(55-5)24-20-36)37-21-25-39(56-6)26-22-37/h8-13,15-27,29,32-33,40,42-43,45H,14,30-31H2,1-7H3,(H,49,50,53,54)/t40?,42-,43?,45?,62?/m0/s1
• InChIKey: JFFSFQRVIPPCBC-LELSTLMOSA-N
• XLogP: 8.10
• TPSA: 155.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.95
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 171699387) is N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OCC2OC(n3ccc(NC(=O)c4ccccc4)nc3=O)C(OC)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is JFFSFQRVIPPCBC-LELSTLMOSA-N. The full InChI is InChI=1S/C47H54N5O9P/c1-32(2)52(33(3)4)62(59-30-14-28-48)61-42-40(60-45(43(42)57-7)51-29-27-41(50-46(51)54)49-44(53)34-15-10-8-11-16-34)31-58-47(35-17-12-9-13-18-35,36-19-23-38(55-5)24-20-36)37-21-25-39(56-6)26-22-37/h8-13,15-27,29,32-33,40,42-43,45H,14,30-31H2,1-7H3,(H,49,50,53,54)/t40?,42-,43?,45?,62?/m0/s1.

What are the key properties of N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 863.95 g/mol, XLogP of 8.10, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 171699387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).