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

C35H41N3O6 — CID 46881205

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

(4-phenylphenyl) (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 46881205) has the molecular formula C35H41N3O6 and a molecular weight of 599.73 g/mol. Its IUPAC name is (4-phenylphenyl) (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-phenylphenyl) (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate
• PubChem CID: 46881205
• Molecular Formula: C35H41N3O6
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.30
• IUPAC Name: (4-phenylphenyl) (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)Oc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C35H41N3O6/c1-5-6-17-29(31(39)32(40)36-24(2)25-13-9-7-10-14-25)37-33(41)44-30-22-38(23-35(30,3)4)34(42)43-28-20-18-27(19-21-28)26-15-11-8-12-16-26/h7-16,18-21,24,29-30H,5-6,17,22-23H2,1-4H3,(H,36,40)(H,37,41)/t24-,29+,30-/m1/s1
• InChIKey: WTJGJBAAIPTVIH-NRSKXHDUSA-N
• XLogP: 6.29
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	6.29
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 (4-phenylphenyl) (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

The IUPAC name of (4-phenylphenyl) (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate (CID 46881205) is (4-phenylphenyl) (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 (4-phenylphenyl) (4S)-4-[[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamoyloxy]-3,3-dimethylpyrrolidine-1-carboxylate?

The canonical SMILES for (4-phenylphenyl) (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)Oc2ccc(-c3ccccc3)cc2)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

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

The InChIKey is WTJGJBAAIPTVIH-NRSKXHDUSA-N. The full InChI is InChI=1S/C35H41N3O6/c1-5-6-17-29(31(39)32(40)36-24(2)25-13-9-7-10-14-25)37-33(41)44-30-22-38(23-35(30,3)4)34(42)43-28-20-18-27(19-21-28)26-15-11-8-12-16-26/h7-16,18-21,24,29-30H,5-6,17,22-23H2,1-4H3,(H,36,40)(H,37,41)/t24-,29+,30-/m1/s1.

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

(4-phenylphenyl) (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 599.73 g/mol, XLogP of 6.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-phenylphenyl) (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 46881205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).