N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

C37H35N3O8 — CID 99650118

About N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (PubChem CID 99650118) has the molecular formula C37H35N3O8 and a molecular weight of 649.70 g/mol. Its IUPAC name is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• PubChem CID: 99650118
• Molecular Formula: C37H35N3O8
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.24
• IUPAC Name: N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
• SMILES: COc1ccc([C@](OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C37H35N3O8/c1-45-28-18-16-26(17-19-28)37(25-12-7-4-8-13-25,27-14-9-15-29(22-27)46-2)47-23-30-32(41)33(42)35(48-30)40-21-20-31(39-36(40)44)38-34(43)24-10-5-3-6-11-24/h3-22,30,32-33,35,41-42H,23H2,1-2H3,(H,38,39,43,44)/t30-,32-,33-,35-,37-/m1/s1
• InChIKey: BAQYNHIPXQFDKH-LGSAQVHCSA-N
• XLogP: 4.14
• TPSA: 141.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The IUPAC name of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide (CID 99650118) is N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide.

What is the SMILES notation for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The canonical SMILES for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is COc1ccc([C@](OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1.

What is the InChIKey of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

The InChIKey is BAQYNHIPXQFDKH-LGSAQVHCSA-N. The full InChI is InChI=1S/C37H35N3O8/c1-45-28-18-16-26(17-19-28)37(25-12-7-4-8-13-25,27-14-9-15-29(22-27)46-2)47-23-30-32(41)33(42)35(48-30)40-21-20-31(39-36(40)44)38-34(43)24-10-5-3-6-11-24/h3-22,30,32-33,35,41-42H,23H2,1-2H3,(H,38,39,43,44)/t30-,32-,33-,35-,37-/m1/s1.

What are the key properties of N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide?

N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide has a molecular weight of 649.70 g/mol, XLogP of 4.14, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(R)-(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide is sourced from PubChem (CID 99650118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).