[4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

C26H34N4O6 — CID 91566863

About [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid

[4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (PubChem CID 91566863) has the molecular formula C26H34N4O6 and a molecular weight of 498.58 g/mol. Its IUPAC name is [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
• PubChem CID: 91566863
• Molecular Formula: C26H34N4O6
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.25
• IUPAC Name: [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid
• SMILES: CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1ccno1
• InChI: InChI=1S/C26H34N4O6/c1-5-6-12-19(22(31)23(32)28-17(2)18-10-8-7-9-11-18)30(25(34)35)21-15-26(3,4)16-29(21)24(33)20-13-14-27-36-20/h7-11,13-14,17,19,21H,5-6,12,15-16H2,1-4H3,(H,28,32)(H,34,35)/t17-,19+,21?/m1/s1
• InChIKey: AZUHDMWIWVLGOV-VCPDFFEISA-N
• XLogP: 3.86
• TPSA: 133.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.86
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 [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid?

The IUPAC name of [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid (CID 91566863) is [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid.

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

The canonical SMILES for [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is CCCC[C@@H](C(=O)C(=O)N[C@H](C)c1ccccc1)N(C(=O)O)C1CC(C)(C)CN1C(=O)c1ccno1.

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

The InChIKey is AZUHDMWIWVLGOV-VCPDFFEISA-N. The full InChI is InChI=1S/C26H34N4O6/c1-5-6-12-19(22(31)23(32)28-17(2)18-10-8-7-9-11-18)30(25(34)35)21-15-26(3,4)16-29(21)24(33)20-13-14-27-36-20/h7-11,13-14,17,19,21H,5-6,12,15-16H2,1-4H3,(H,28,32)(H,34,35)/t17-,19+,21?/m1/s1.

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

[4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid has a molecular weight of 498.58 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,4-dimethyl-1-(1,2-oxazole-5-carbonyl)pyrrolidin-2-yl]-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamic acid is sourced from PubChem (CID 91566863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).