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

C36H38N4O7 — CID 154428997

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

(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 154428997) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide
• PubChem CID: 154428997
• Molecular Formula: C36H38N4O7
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.27
• IUPAC Name: (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide
• SMILES: COc1ccc(CCCc2cnc(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)[nH]2)cc1
• InChI: InChI=1S/C36H38N4O7/c1-44-27-17-15-24(16-18-27)11-8-12-26-21-37-33(38-26)35(43)40-22-29(46-28-13-6-3-7-14-28)19-31(40)34(42)39-30-20-32(41)47-36(30)45-23-25-9-4-2-5-10-25/h2-7,9-10,13-18,21,29-31,36H,8,11-12,19-20,22-23H2,1H3,(H,37,38)(H,39,42)/t29-,30+,31+,36?/m1/s1
• InChIKey: KSOZBKDBAHYYMV-PDWCNJFHSA-N
• XLogP: 4.23
• TPSA: 132.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide (CID 154428997) is (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide is COc1ccc(CCCc2cnc(C(=O)N3C[C@H](Oc4ccccc4)C[C@H]3C(=O)N[C@H]3CC(=O)OC3OCc3ccccc3)[nH]2)cc1.

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

The InChIKey is KSOZBKDBAHYYMV-PDWCNJFHSA-N. The full InChI is InChI=1S/C36H38N4O7/c1-44-27-17-15-24(16-18-27)11-8-12-26-21-37-33(38-26)35(43)40-22-29(46-28-13-6-3-7-14-28)19-31(40)34(42)39-30-20-32(41)47-36(30)45-23-25-9-4-2-5-10-25/h2-7,9-10,13-18,21,29-31,36H,8,11-12,19-20,22-23H2,1H3,(H,37,38)(H,39,42)/t29-,30+,31+,36?/m1/s1.

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

(2S,4R)-1-[5-[3-(4-methoxyphenyl)propyl]-1H-imidazole-2-carbonyl]-N-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 638.72 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154428997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).