3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate

C41H60FN3O10 — CID 118088725

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

3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118088725) has the molecular formula C41H60FN3O10 and a molecular weight of 773.94 g/mol. Its IUPAC name is 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118088725
• Molecular Formula: C41H60FN3O10
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.43
• IUPAC Name: 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: COCCOCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2o1
• InChI: InChI=1S/C41H60FN3O10/c1-41(2,3)55-40(49)44-33(25-42)27-7-9-28(10-8-27)38(47)45-18-17-32(26-11-14-31(51-5)15-12-26)36(45)37(46)43-30-13-16-34-29(23-30)24-35(54-34)39(48)53-20-6-19-52-22-21-50-4/h13,16,23-24,26-28,31-33,36H,6-12,14-15,17-22,25H2,1-5H3,(H,43,46)(H,44,49)/t26?,27?,28?,31?,32-,33-,36+/m1/s1
• InChIKey: AJCFNLFPQIZFEP-KMEWUHBGSA-N
• XLogP: 6.67
• TPSA: 154.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118088725) is 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

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

The canonical SMILES for 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is COCCOCCCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@@H](C4CCC(OC)CC4)CCN3C(=O)C3CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC3)ccc2o1.

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

The InChIKey is AJCFNLFPQIZFEP-KMEWUHBGSA-N. The full InChI is InChI=1S/C41H60FN3O10/c1-41(2,3)55-40(49)44-33(25-42)27-7-9-28(10-8-27)38(47)45-18-17-32(26-11-14-31(51-5)15-12-26)36(45)37(46)43-30-13-16-34-29(23-30)24-35(54-34)39(48)53-20-6-19-52-22-21-50-4/h13,16,23-24,26-28,31-33,36H,6-12,14-15,17-22,25H2,1-5H3,(H,43,46)(H,44,49)/t26?,27?,28?,31?,32-,33-,36+/m1/s1.

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

3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 773.94 g/mol, XLogP of 6.67, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethoxy)propyl 5-[[(2S,3R)-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118088725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).