N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C47H54N5O8P — CID 170900271

About N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 170900271) has the molecular formula C47H54N5O8P and a molecular weight of 847.95 g/mol. Its IUPAC name is N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 170900271
• Molecular Formula: C47H54N5O8P
• Molecular Weight: 847.95 g/mol
• Exact Mass: 847.37
• IUPAC Name: N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)CC[C@@H]2O[P@](OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C47H54N5O8P/c1-33(2)52(34(3)4)61(58-31-13-29-48)60-41-26-27-44(51-30-28-43(50-46(51)54)49-45(53)35-14-9-7-10-15-35)59-42(41)32-57-47(36-16-11-8-12-17-36,37-18-22-39(55-5)23-19-37)38-20-24-40(56-6)25-21-38/h7-12,14-25,28,30,33-34,41-42,44H,13,26-27,31-32H2,1-6H3,(H,49,50,53,54)/t41-,42+,44+,61-/m0/s1
• InChIKey: KKYRUQGNJCINPK-WHBYDELHSA-N
• XLogP: 8.86
• TPSA: 146.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.95
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	1
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,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 170900271) is N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)CC[C@@H]2O[P@](OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is KKYRUQGNJCINPK-WHBYDELHSA-N. The full InChI is InChI=1S/C47H54N5O8P/c1-33(2)52(34(3)4)61(58-31-13-29-48)60-41-26-27-44(51-30-28-43(50-46(51)54)49-45(53)35-14-9-7-10-15-35)59-42(41)32-57-47(36-16-11-8-12-17-36,37-18-22-39(55-5)23-19-37)38-20-24-40(56-6)25-21-38/h7-12,14-25,28,30,33-34,41-42,44H,13,26-27,31-32H2,1-6H3,(H,49,50,53,54)/t41-,42+,44+,61-/m0/s1.

What are the key properties of N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 847.95 g/mol, XLogP of 8.86, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5S,6R)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 170900271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).