1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate

C47H68N4O8 — CID 162078277

About 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate

1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate (PubChem CID 162078277) has the molecular formula C47H68N4O8 and a molecular weight of 817.08 g/mol. Its IUPAC name is 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate.

Molecular Properties

• Compound Name: 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate
• PubChem CID: 162078277
• Molecular Formula: C47H68N4O8
• Molecular Weight: 817.08 g/mol
• Exact Mass: 816.50
• IUPAC Name: 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate
• SMILES: CCCCCCCCCCCCCCCCCCOc1cc(COC(=O)CCC(=O)OC[C@@H]2CNCC(n3ccc(NC(=O)c4ccccc4)nc3=O)O2)cc(C)c1C
• InChI: InChI=1S/C47H68N4O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-56-41-31-38(30-36(2)37(41)3)34-57-44(52)25-26-45(53)58-35-40-32-48-33-43(59-40)51-28-27-42(50-47(51)55)49-46(54)39-23-20-19-21-24-39/h19-21,23-24,27-28,30-31,40,43,48H,4-18,22,25-26,29,32-35H2,1-3H3,(H,49,50,54,55)/t40-,43?/m0/s1
• InChIKey: QAPYBHVAYYMFRZ-JPGJPTAESA-N
• XLogP: 9.31
• TPSA: 147.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.08
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate?

The IUPAC name of 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate (CID 162078277) is 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate.

What is the SMILES notation for 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate?

The canonical SMILES for 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate is CCCCCCCCCCCCCCCCCCOc1cc(COC(=O)CCC(=O)OC[C@@H]2CNCC(n3ccc(NC(=O)c4ccccc4)nc3=O)O2)cc(C)c1C.

What is the InChIKey of 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate?

The InChIKey is QAPYBHVAYYMFRZ-JPGJPTAESA-N. The full InChI is InChI=1S/C47H68N4O8/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29-56-41-31-38(30-36(2)37(41)3)34-57-44(52)25-26-45(53)58-35-40-32-48-33-43(59-40)51-28-27-42(50-47(51)55)49-46(54)39-23-20-19-21-24-39/h19-21,23-24,27-28,30-31,40,43,48H,4-18,22,25-26,29,32-35H2,1-3H3,(H,49,50,54,55)/t40-,43?/m0/s1.

What are the key properties of 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate?

1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate has a molecular weight of 817.08 g/mol, XLogP of 9.31, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[[(2S)-6-(4-benzamido-2-oxopyrimidin-1-yl)morpholin-2-yl]methyl] 4-O-[(3,4-dimethyl-5-octadecoxyphenyl)methyl] butanedioate is sourced from PubChem (CID 162078277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).