3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C38H48FN3O8 — CID 118101030

About 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118101030) has the molecular formula C38H48FN3O8 and a molecular weight of 693.81 g/mol. Its IUPAC name is 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118101030
• Molecular Formula: C38H48FN3O8
• Molecular Weight: 693.81 g/mol
• Exact Mass: 693.34
• IUPAC Name: 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: COCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2o1
• InChI: InChI=1S/C38H48FN3O8/c1-38(2,3)50-37(46)41-30(23-39)25-11-13-26(14-12-25)35(44)42-18-17-29(24-9-6-5-7-10-24)33(42)34(43)40-28-15-16-31-27(21-28)22-32(49-31)36(45)48-20-8-19-47-4/h5-7,9-10,15-16,21-22,25-26,29-30,33H,8,11-14,17-20,23H2,1-4H3,(H,40,43)(H,41,46)/t25?,26?,29-,30-,33+/m1/s1
• InChIKey: FQQKEEARJCSZNJ-ZRVCMUBTSA-N
• XLogP: 6.62
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.81
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The IUPAC name of 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118101030) is 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

What is the SMILES notation for 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The canonical SMILES for 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](c4ccccc4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2o1.

What is the InChIKey of 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

The InChIKey is FQQKEEARJCSZNJ-ZRVCMUBTSA-N. The full InChI is InChI=1S/C38H48FN3O8/c1-38(2,3)50-37(46)41-30(23-39)25-11-13-26(14-12-25)35(44)42-18-17-29(24-9-6-5-7-10-24)33(42)34(43)40-28-15-16-31-27(21-28)22-32(49-31)36(45)48-20-8-19-47-4/h5-7,9-10,15-16,21-22,25-26,29-30,33H,8,11-14,17-20,23H2,1-4H3,(H,40,43)(H,41,46)/t25?,26?,29-,30-,33+/m1/s1.

What are the key properties of 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate?

3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 693.81 g/mol, XLogP of 6.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxypropyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-phenylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118101030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).