[(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate

C33H31Cl2N3O7 — CID 11285222

About [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate

[(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate (PubChem CID 11285222) has the molecular formula C33H31Cl2N3O7 and a molecular weight of 652.53 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate
• PubChem CID: 11285222
• Molecular Formula: C33H31Cl2N3O7
• Molecular Weight: 652.53 g/mol
• Exact Mass: 651.15
• IUPAC Name: [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1[C@H](OCc2ccc(Cl)cc2)[C@@H](COCc2ccc(Cl)cc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O
• InChI: InChI=1S/C33H31Cl2N3O7/c1-21(39)43-19-27-30(44-18-23-9-13-26(35)14-10-23)28(20-42-17-22-7-11-25(34)12-8-22)45-32(27)38-16-15-29(37-33(38)41)36-31(40)24-5-3-2-4-6-24/h2-16,27-28,30,32H,17-20H2,1H3,(H,36,37,40,41)/t27-,28-,30+,32-/m1/s1
• InChIKey: RLQXDJGDBOIQEV-HVLNXBJISA-N
• XLogP: 5.68
• TPSA: 117.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.53
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate (CID 11285222) is [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H](OCc2ccc(Cl)cc2)[C@@H](COCc2ccc(Cl)cc2)O[C@H]1n1ccc(NC(=O)c2ccccc2)nc1=O.

What is the InChIKey of [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate?

The InChIKey is RLQXDJGDBOIQEV-HVLNXBJISA-N. The full InChI is InChI=1S/C33H31Cl2N3O7/c1-21(39)43-19-27-30(44-18-23-9-13-26(35)14-10-23)28(20-42-17-22-7-11-25(34)12-8-22)45-32(27)38-16-15-29(37-33(38)41)36-31(40)24-5-3-2-4-6-24/h2-16,27-28,30,32H,17-20H2,1H3,(H,36,37,40,41)/t27-,28-,30+,32-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate?

[(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate has a molecular weight of 652.53 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-2-(4-benzamido-2-oxopyrimidin-1-yl)-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methoxymethyl]oxolan-3-yl]methyl acetate is sourced from PubChem (CID 11285222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).