[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate

C48H43N3O10 — CID 11629259

About [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate

[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 11629259) has the molecular formula C48H43N3O10 and a molecular weight of 821.88 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate
• PubChem CID: 11629259
• Molecular Formula: C48H43N3O10
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.29
• IUPAC Name: [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate
• SMILES: Cc1ccc(C(=O)OC[C@@]2(n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@H](COCc3ccccc3)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C48H43N3O10/c1-31-14-20-36(21-15-31)44(53)58-30-48(51-27-26-40(50-47(51)56)49-43(52)35-12-8-5-9-13-35)42(60-46(55)38-24-18-33(3)19-25-38)41(59-45(54)37-22-16-32(2)17-23-37)39(61-48)29-57-28-34-10-6-4-7-11-34/h4-27,39,41-42H,28-30H2,1-3H3,(H,49,50,52,56)/t39-,41-,42-,48-/m1/s1
• InChIKey: RMZBAFSCEKQCEA-CWZLSXMYSA-N
• XLogP: 7.00
• TPSA: 161.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate?

The IUPAC name of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate (CID 11629259) is [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate?

The canonical SMILES for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate is Cc1ccc(C(=O)OC[C@@]2(n3ccc(NC(=O)c4ccccc4)nc3=O)O[C@H](COCc3ccccc3)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate?

The InChIKey is RMZBAFSCEKQCEA-CWZLSXMYSA-N. The full InChI is InChI=1S/C48H43N3O10/c1-31-14-20-36(21-15-31)44(53)58-30-48(51-27-26-40(50-47(51)56)49-43(52)35-12-8-5-9-13-35)42(60-46(55)38-24-18-33(3)19-25-38)41(59-45(54)37-22-16-32(2)17-23-37)39(61-48)29-57-28-34-10-6-4-7-11-34/h4-27,39,41-42H,28-30H2,1-3H3,(H,49,50,52,56)/t39-,41-,42-,48-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate?

[(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 821.88 g/mol, XLogP of 7.00, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-bis[(4-methylbenzoyl)oxy]-5-(phenylmethoxymethyl)oxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 11629259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).