N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide

C48H54N5O9P — CID 46852520

About N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 46852520) has the molecular formula C48H54N5O9P and a molecular weight of 875.96 g/mol. Its IUPAC name is N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 46852520
• Molecular Formula: C48H54N5O9P
• Molecular Weight: 875.96 g/mol
• Exact Mass: 875.37
• IUPAC Name: N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc(C(O[C@H](C)[C@@]23CO[C@@H]([C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C48H54N5O9P/c1-32(2)53(33(3)4)63(59-30-14-28-49)62-43-42-45(52-29-27-41(51-46(52)55)50-44(54)35-15-10-8-11-16-35)61-47(43,31-58-42)34(5)60-48(36-17-12-9-13-18-36,37-19-23-39(56-6)24-20-37)38-21-25-40(57-7)26-22-38/h8-13,15-27,29,32-34,42-43,45H,14,30-31H2,1-7H3,(H,50,51,54,55)/t34-,42-,43+,45-,47-,63?/m1/s1
• InChIKey: DBERMVFYCCZZRG-VAZMFTBJSA-N
• XLogP: 8.24
• TPSA: 155.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.96
LogP ≤ 5	8.24
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-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide (CID 46852520) is N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc(C(O[C@H](C)[C@@]23CO[C@@H]([C@H](n4ccc(NC(=O)c5ccccc5)nc4=O)O2)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is DBERMVFYCCZZRG-VAZMFTBJSA-N. The full InChI is InChI=1S/C48H54N5O9P/c1-32(2)53(33(3)4)63(59-30-14-28-49)62-43-42-45(52-29-27-41(51-46(52)55)50-44(54)35-15-10-8-11-16-35)61-47(43,31-58-42)34(5)60-48(36-17-12-9-13-18-36,37-19-23-39(56-6)24-20-37)38-21-25-40(57-7)26-22-38/h8-13,15-27,29,32-34,42-43,45H,14,30-31H2,1-7H3,(H,50,51,54,55)/t34-,42-,43+,45-,47-,63?/m1/s1.

What are the key properties of N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 875.96 g/mol, XLogP of 8.24, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R,3R,4R,7S)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]ethyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 46852520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).