oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate

C29H43N3O7 — CID 10460087

About oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate

oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 10460087) has the molecular formula C29H43N3O7 and a molecular weight of 545.68 g/mol. Its IUPAC name is oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 10460087
• Molecular Formula: C29H43N3O7
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.31
• IUPAC Name: oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
• SMILES: CCCC[C@H](NC(=O)O[C@H]1CN(C(=O)OCC2CCCCO2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H43N3O7/c1-5-6-15-23(25(33)26(34)30-20(2)21-12-8-7-9-13-21)31-27(35)39-24-17-32(19-29(24,3)4)28(36)38-18-22-14-10-11-16-37-22/h7-9,12-13,20,22-24H,5-6,10-11,14-19H2,1-4H3,(H,30,34)(H,31,35)/t20-,22?,23+,24+/m1/s1
• InChIKey: ZFMDFEDSCAKHBX-FFIHDRRKSA-N
• XLogP: 4.13
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (CID 10460087) is oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate.

What is the SMILES notation for oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate is CCCC[C@H](NC(=O)O[C@H]1CN(C(=O)OCC2CCCCO2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

The InChIKey is ZFMDFEDSCAKHBX-FFIHDRRKSA-N. The full InChI is InChI=1S/C29H43N3O7/c1-5-6-15-23(25(33)26(34)30-20(2)21-12-8-7-9-13-21)31-27(35)39-24-17-32(19-29(24,3)4)28(36)38-18-22-14-10-11-16-37-22/h7-9,12-13,20,22-24H,5-6,10-11,14-19H2,1-4H3,(H,30,34)(H,31,35)/t20-,22?,23+,24+/m1/s1.

What are the key properties of oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for oxan-2-ylmethyl (4R)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 10460087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).