N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

C31H37N4O5P — CID 167608437

About N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 167608437) has the molecular formula C31H37N4O5P and a molecular weight of 576.63 g/mol. Its IUPAC name is N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• PubChem CID: 167608437
• Molecular Formula: C31H37N4O5P
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.25
• IUPAC Name: N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
• SMILES: CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@]1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21
• InChI: InChI=1S/C31H37N4O5P/c1-4-24-25(20-28(38-24)34-19-17-27(33-30(34)37)32-29(36)21(2)3)39-41-35-18-11-16-26(35)31(40-41,22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,17,19,21,24-26,28H,4,11,16,18,20H2,1-3H3,(H,32,33,36,37)/t24-,25?,26+,28-,41-/m1/s1
• InChIKey: ZKGPUVWHQAYCSC-ICDPXQGGSA-N
• XLogP: 5.59
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The IUPAC name of N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 167608437) is N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

What is the SMILES notation for N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The canonical SMILES for N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC[C@H]1O[C@@H](n2ccc(NC(=O)C(C)C)nc2=O)CC1O[P@]1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCCN21.

What is the InChIKey of N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

The InChIKey is ZKGPUVWHQAYCSC-ICDPXQGGSA-N. The full InChI is InChI=1S/C31H37N4O5P/c1-4-24-25(20-28(38-24)34-19-17-27(33-30(34)37)32-29(36)21(2)3)39-41-35-18-11-16-26(35)31(40-41,22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-15,17,19,21,24-26,28H,4,11,16,18,20H2,1-3H3,(H,32,33,36,37)/t24-,25?,26+,28-,41-/m1/s1.

What are the key properties of N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?

N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 576.63 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2R,5R)-4-[[(1R,3aS)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaphosphol-1-yl]oxy]-5-ethyloxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 167608437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).