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

C31H41N3O6 — CID 46881276

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

2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 46881276) has the molecular formula C31H41N3O6 and a molecular weight of 551.68 g/mol. Its IUPAC name is 2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 46881276
• Molecular Formula: C31H41N3O6
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.30
• IUPAC Name: 2-phenylethyl (4S)-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)OCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C31H41N3O6/c1-5-6-17-25(27(35)28(36)32-22(2)24-15-11-8-12-16-24)33-29(37)40-26-20-34(21-31(26,3)4)30(38)39-19-18-23-13-9-7-10-14-23/h7-16,22,25-26H,5-6,17-21H2,1-4H3,(H,32,36)(H,33,37)/t22-,25+,26-/m1/s1
• InChIKey: UNXADTHMJFTZLZ-ZSQFBXSQSA-N
• XLogP: 4.81
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (CID 46881276) is 2-phenylethyl (4S)-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 2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for 2-phenylethyl (4S)-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)OCCc2ccccc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

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

The InChIKey is UNXADTHMJFTZLZ-ZSQFBXSQSA-N. The full InChI is InChI=1S/C31H41N3O6/c1-5-6-17-25(27(35)28(36)32-22(2)24-15-11-8-12-16-24)33-29(37)40-26-20-34(21-31(26,3)4)30(38)39-19-18-23-13-9-7-10-14-23/h7-16,22,25-26H,5-6,17-21H2,1-4H3,(H,32,36)(H,33,37)/t22-,25+,26-/m1/s1.

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

2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 551.68 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 46881276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).