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

C47H52N5O9P — CID 69029784

About N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 69029784) has the molecular formula C47H52N5O9P and a molecular weight of 861.93 g/mol. Its IUPAC name is N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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: 69029784
• Molecular Formula: C47H52N5O9P
• Molecular Weight: 861.93 g/mol
• Exact Mass: 861.35
• IUPAC Name: N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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(OC[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/C47H52N5O9P/c1-32(2)52(33(3)4)62(59-29-13-27-48)61-42-41-44(51-28-26-40(50-45(51)54)49-43(53)34-14-9-7-10-15-34)60-46(42,30-57-41)31-58-47(35-16-11-8-12-17-35,36-18-22-38(55-5)23-19-36)37-20-24-39(56-6)25-21-37/h7-12,14-26,28,32-33,41-42,44H,13,29-31H2,1-6H3,(H,49,50,53,54)/t41-,42-,44+,46-,62?/m0/s1
• InChIKey: SSGINSHBUWKRHC-CFBCLQIDSA-N
• XLogP: 7.85
• TPSA: 155.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.93
LogP ≤ 5	7.85
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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 69029784) is N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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(OC[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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 SSGINSHBUWKRHC-CFBCLQIDSA-N. The full InChI is InChI=1S/C47H52N5O9P/c1-32(2)52(33(3)4)62(59-29-13-27-48)61-42-41-44(51-28-26-40(50-45(51)54)49-43(53)34-14-9-7-10-15-34)60-46(42,30-57-41)31-58-47(35-16-11-8-12-17-35,36-18-22-38(55-5)23-19-36)37-20-24-39(56-6)25-21-37/h7-12,14-26,28,32-33,41-42,44H,13,29-31H2,1-6H3,(H,49,50,53,54)/t41-,42-,44+,46-,62?/m0/s1.

What are the key properties of N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 861.93 g/mol, XLogP of 7.85, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3R,4S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-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 69029784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).