ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate

C36H44FN3O7 — CID 118088752

About ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate

ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate (PubChem CID 118088752) has the molecular formula C36H44FN3O7 and a molecular weight of 649.76 g/mol. Its IUPAC name is ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate
• PubChem CID: 118088752
• Molecular Formula: C36H44FN3O7
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.32
• IUPAC Name: ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1oc2ccccc2c1C1C[C@@H](c2ccccc2)[C@@H](C(N)=O)N1C(=O)C1CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H44FN3O7/c1-5-45-34(43)31-29(24-13-9-10-14-28(24)46-31)27-19-25(21-11-7-6-8-12-21)30(32(38)41)40(27)33(42)23-17-15-22(16-18-23)26(20-37)39-35(44)47-36(2,3)4/h6-14,22-23,25-27,30H,5,15-20H2,1-4H3,(H2,38,41)(H,39,44)/t22?,23?,25-,26+,27?,30-/m0/s1
• InChIKey: BCQLCJFLJIGTAW-OCMHWRMHSA-N
• XLogP: 6.19
• TPSA: 141.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate (CID 118088752) is ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccccc2c1C1C[C@@H](c2ccccc2)[C@@H](C(N)=O)N1C(=O)C1CCC([C@@H](CF)NC(=O)OC(C)(C)C)CC1.

What is the InChIKey of ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

The InChIKey is BCQLCJFLJIGTAW-OCMHWRMHSA-N. The full InChI is InChI=1S/C36H44FN3O7/c1-5-45-34(43)31-29(24-13-9-10-14-28(24)46-31)27-19-25(21-11-7-6-8-12-21)30(32(38)41)40(27)33(42)23-17-15-22(16-18-23)26(20-37)39-35(44)47-36(2,3)4/h6-14,22-23,25-27,30H,5,15-20H2,1-4H3,(H2,38,41)(H,39,44)/t22?,23?,25-,26+,27?,30-/m0/s1.

What are the key properties of ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate?

ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate has a molecular weight of 649.76 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4S,5S)-5-carbamoyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118088752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).