(2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide

C30H35N4O6+ — CID 57001317

About (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide

(2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide (PubChem CID 57001317) has the molecular formula C30H35N4O6+ and a molecular weight of 547.63 g/mol. Its IUPAC name is (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
• PubChem CID: 57001317
• Molecular Formula: C30H35N4O6+
• Molecular Weight: 547.63 g/mol
• Exact Mass: 547.26
• IUPAC Name: (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide
• SMILES: C[C@@H]1CCC[N+]1(C(=O)NC1CC(=O)OC1OCc1ccccc1)C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1
• InChI: InChI=1S/C30H34N4O6/c1-20-7-6-16-34(20,28(37)27-31-18-23(32-27)11-5-10-21-12-14-24(35)15-13-21)30(38)33-25-17-26(36)40-29(25)39-19-22-8-3-2-4-9-22/h2-4,8-9,12-15,18,20,25,29H,5-7,10-11,16-17,19H2,1H3,(H2-,31,32,33,35,37,38)/p+1/t20-,25?,29?,34?/m1/s1
• InChIKey: ONPPQXRLOHHOHZ-LONZECCISA-O
• XLogP: 4.00
• TPSA: 130.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.63
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide?

The IUPAC name of (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide (CID 57001317) is (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide.

What is the SMILES notation for (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide?

The canonical SMILES for (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NC1CC(=O)OC1OCc1ccccc1)C(=O)c1ncc(CCCc2ccc(O)cc2)[nH]1.

What is the InChIKey of (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide?

The InChIKey is ONPPQXRLOHHOHZ-LONZECCISA-O. The full InChI is InChI=1S/C30H34N4O6/c1-20-7-6-16-34(20,28(37)27-31-18-23(32-27)11-5-10-21-12-14-24(35)15-13-21)30(38)33-25-17-26(36)40-29(25)39-19-22-8-3-2-4-9-22/h2-4,8-9,12-15,18,20,25,29H,5-7,10-11,16-17,19H2,1H3,(H2-,31,32,33,35,37,38)/p+1/t20-,25?,29?,34?/m1/s1.

What are the key properties of (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide?

(2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide has a molecular weight of 547.63 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[5-[3-(4-hydroxyphenyl)propyl]-1H-imidazole-2-carbonyl]-2-methyl-N-(5-oxo-2-phenylmethoxyoxolan-3-yl)pyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 57001317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).