(2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide

C40H46N5O5+ — CID 87978687

About (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide

(2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide (PubChem CID 87978687) has the molecular formula C40H46N5O5+ and a molecular weight of 676.84 g/mol. Its IUPAC name is (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide
• PubChem CID: 87978687
• Molecular Formula: C40H46N5O5+
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.35
• IUPAC Name: (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide
• SMILES: CC(C)=CC[n+]1ccc(C(=O)N2C=C(c3ccccc3)N([C@@H](Cc3ccccc3)C(=O)N(CC=O)C3=NC(C)(C)CO3)C(=O)[C@H]2C(C)C)cc1
• InChI: InChI=1S/C40H46N5O5/c1-28(2)17-20-42-21-18-32(19-22-42)36(47)44-26-34(31-15-11-8-12-16-31)45(38(49)35(44)29(3)4)33(25-30-13-9-7-10-14-30)37(48)43(23-24-46)39-41-40(5,6)27-50-39/h7-19,21-22,24,26,29,33,35H,20,23,25,27H2,1-6H3/q+1/t33-,35+/m0/s1
• InChIKey: QQYAEEUWKVCXDS-QWOOXDRHSA-N
• XLogP: 5.05
• TPSA: 103.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide?

The IUPAC name of (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide (CID 87978687) is (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide is CC(C)=CC[n+]1ccc(C(=O)N2C=C(c3ccccc3)N([C@@H](Cc3ccccc3)C(=O)N(CC=O)C3=NC(C)(C)CO3)C(=O)[C@H]2C(C)C)cc1.

What is the InChIKey of (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide?

The InChIKey is QQYAEEUWKVCXDS-QWOOXDRHSA-N. The full InChI is InChI=1S/C40H46N5O5/c1-28(2)17-20-42-21-18-32(19-22-42)36(47)44-26-34(31-15-11-8-12-16-31)45(38(49)35(44)29(3)4)33(25-30-13-9-7-10-14-30)37(48)43(23-24-46)39-41-40(5,6)27-50-39/h7-19,21-22,24,26,29,33,35H,20,23,25,27H2,1-6H3/q+1/t33-,35+/m0/s1.

What are the key properties of (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide?

(2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide has a molecular weight of 676.84 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-[(2R)-1-[1-(3-methylbut-2-enyl)pyridin-1-ium-4-carbonyl]-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-(2-oxoethyl)-3-phenylpropanamide is sourced from PubChem (CID 87978687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).