[(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

C28H38N4O6 — CID 46881278

About [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate

[(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (PubChem CID 46881278) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• PubChem CID: 46881278
• Molecular Formula: C28H38N4O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
• SMILES: CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2c(C)noc2C)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
• InChI: InChI=1S/C28H38N4O6/c1-7-8-14-21(24(33)25(34)29-17(2)20-12-10-9-11-13-20)30-27(36)37-22-15-32(16-28(22,5)6)26(35)23-18(3)31-38-19(23)4/h9-13,17,21-22H,7-8,14-16H2,1-6H3,(H,29,34)(H,30,36)/t17-,21+,22-/m1/s1
• InChIKey: VUYOHRKJQPRCLQ-VOQZNFBZSA-N
• XLogP: 3.87
• TPSA: 130.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	3.87
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 [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The IUPAC name of [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate (CID 46881278) is [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate.

What is the SMILES notation for [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The canonical SMILES for [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@@H]1CN(C(=O)c2c(C)noc2C)CC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1.

What is the InChIKey of [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

The InChIKey is VUYOHRKJQPRCLQ-VOQZNFBZSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-7-8-14-21(24(33)25(34)29-17(2)20-12-10-9-11-13-20)30-27(36)37-22-15-32(16-28(22,5)6)26(35)23-18(3)31-38-19(23)4/h9-13,17,21-22H,7-8,14-16H2,1-6H3,(H,29,34)(H,30,36)/t17-,21+,22-/m1/s1.

What are the key properties of [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate?

[(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4,4-dimethylpyrrolidin-3-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate is sourced from PubChem (CID 46881278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).