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

C36H43F2N3O7 — CID 118100742

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

ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (PubChem CID 118100742) has the molecular formula C36H43F2N3O7 and a molecular weight of 667.75 g/mol. Its IUPAC name is ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• PubChem CID: 118100742
• Molecular Formula: C36H43F2N3O7
• Molecular Weight: 667.75 g/mol
• Exact Mass: 667.31
• IUPAC Name: ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
• SMILES: CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](c4ccc(F)cc4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2o1
• InChI: InChI=1S/C36H43F2N3O7/c1-5-46-34(44)30-19-24-18-26(14-15-29(24)47-30)39-32(42)31-27(21-10-12-25(38)13-11-21)16-17-41(31)33(43)23-8-6-22(7-9-23)28(20-37)40-35(45)48-36(2,3)4/h10-15,18-19,22-23,27-28,31H,5-9,16-17,20H2,1-4H3,(H,39,42)(H,40,45)/t22?,23?,27-,28?,31-/m0/s1
• InChIKey: RGRHXEXJPWXBKE-UEJVNMEMSA-N
• XLogP: 6.74
• TPSA: 127.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.75
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate (CID 118100742) is ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate.

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

The canonical SMILES for ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@@H]3[C@H](c4ccc(F)cc4)CCN3C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)ccc2o1.

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

The InChIKey is RGRHXEXJPWXBKE-UEJVNMEMSA-N. The full InChI is InChI=1S/C36H43F2N3O7/c1-5-46-34(44)30-19-24-18-26(14-15-29(24)47-30)39-32(42)31-27(21-10-12-25(38)13-11-21)16-17-41(31)33(43)23-8-6-22(7-9-23)28(20-37)40-35(45)48-36(2,3)4/h10-15,18-19,22-23,27-28,31H,5-9,16-17,20H2,1-4H3,(H,39,42)(H,40,45)/t22?,23?,27-,28?,31-/m0/s1.

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

ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate has a molecular weight of 667.75 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118100742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).