N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide

C34H34N6O7 — CID 146629105

About N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide

N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide (PubChem CID 146629105) has the molecular formula C34H34N6O7 and a molecular weight of 638.68 g/mol. Its IUPAC name is N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
• PubChem CID: 146629105
• Molecular Formula: C34H34N6O7
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.25
• IUPAC Name: N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide
• SMILES: COc1ccc(C(OC[C@@H]2CC(=O)[C@H](n3nnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C34H34N6O7/c1-20(2)30(42)36-33-35-29-28(31(43)37-33)38-39-40(29)32-27(41)18-26(47-32)19-46-34(21-8-6-5-7-9-21,22-10-14-24(44-3)15-11-22)23-12-16-25(45-4)17-13-23/h5-17,20,26,32H,18-19H2,1-4H3,(H2,35,36,37,42,43)/t26-,32+/m0/s1
• InChIKey: YISPXLABOGXFNZ-XYFQYJLHSA-N
• XLogP: 3.99
• TPSA: 159.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

The IUPAC name of N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide (CID 146629105) is N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide.

What is the SMILES notation for N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

The canonical SMILES for N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide is COc1ccc(C(OC[C@@H]2CC(=O)[C@H](n3nnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

The InChIKey is YISPXLABOGXFNZ-XYFQYJLHSA-N. The full InChI is InChI=1S/C34H34N6O7/c1-20(2)30(42)36-33-35-29-28(31(43)37-33)38-39-40(29)32-27(41)18-26(47-32)19-46-34(21-8-6-5-7-9-21,22-10-14-24(44-3)15-11-22)23-12-16-25(45-4)17-13-23/h5-17,20,26,32H,18-19H2,1-4H3,(H2,35,36,37,42,43)/t26-,32+/m0/s1.

What are the key properties of N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide?

N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide has a molecular weight of 638.68 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-oxooxolan-2-yl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 146629105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).