(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide

C37H38N4O8 — CID 56987945

About (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide

(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 56987945) has the molecular formula C37H38N4O8 and a molecular weight of 666.73 g/mol. Its IUPAC name is (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
• PubChem CID: 56987945
• Molecular Formula: C37H38N4O8
• Molecular Weight: 666.73 g/mol
• Exact Mass: 666.27
• IUPAC Name: (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide
• SMILES: COc1ccc(CCCc2cnc(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)NC(=O)[C@@]3(OCc4ccccc4)CCC(=O)O3)[nH]2)cc1
• InChI: InChI=1S/C37H38N4O8/c1-46-28-17-15-25(16-18-28)11-8-12-27-22-38-33(39-27)35(44)41-23-30(48-29-13-6-3-7-14-29)21-31(41)34(43)40-36(45)37(20-19-32(42)49-37)47-24-26-9-4-2-5-10-26/h2-7,9-10,13-18,22,30-31H,8,11-12,19-21,23-24H2,1H3,(H,38,39)(H,40,43,45)/t30-,31+,37-/m1/s1
• InChIKey: XTNCQOGLWBFATP-UGNDHHRCSA-N
• XLogP: 4.15
• TPSA: 149.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.73
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide (CID 56987945) is (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide is COc1ccc(CCCc2cnc(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)NC(=O)[C@@]3(OCc4ccccc4)CCC(=O)O3)[nH]2)cc1.

What is the InChIKey of (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?

The InChIKey is XTNCQOGLWBFATP-UGNDHHRCSA-N. The full InChI is InChI=1S/C37H38N4O8/c1-46-28-17-15-25(16-18-28)11-8-12-27-22-38-33(39-27)35(44)41-23-30(48-29-13-6-3-7-14-29)21-31(41)34(43)40-36(45)37(20-19-32(42)49-37)47-24-26-9-4-2-5-10-26/h2-7,9-10,13-18,22,30-31H,8,11-12,19-21,23-24H2,1H3,(H,38,39)(H,40,43,45)/t30-,31+,37-/m1/s1.

What are the key properties of (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide?

(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 666.73 g/mol, XLogP of 4.15, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(2R)-5-oxo-2-phenylmethoxyoxolane-2-carbonyl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 56987945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).