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

C35H42FN3O8 — CID 118100740

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

5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 118100740) has the molecular formula C35H42FN3O8 and a molecular weight of 651.73 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
• PubChem CID: 118100740
• Molecular Formula: C35H42FN3O8
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.30
• IUPAC Name: 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
• SMILES: COc1ccc([C@@H]2CCN(C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)cc1
• InChI: InChI=1S/C35H42FN3O8/c1-35(2,3)47-34(44)38-27(19-36)21-5-7-22(8-6-21)32(41)39-16-15-26(20-9-12-25(45-4)13-10-20)30(39)31(40)37-24-11-14-28-23(17-24)18-29(46-28)33(42)43/h9-14,17-18,21-22,26-27,30H,5-8,15-16,19H2,1-4H3,(H,37,40)(H,38,44)(H,42,43)/t21?,22?,26-,27?,30-/m0/s1
• InChIKey: XSWONQYHPHFDBP-MDGPGRLFSA-N
• XLogP: 6.13
• TPSA: 147.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (CID 118100740) is 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

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

The canonical SMILES for 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is COc1ccc([C@@H]2CCN(C(=O)C3CCC(C(CF)NC(=O)OC(C)(C)C)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)cc1.

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

The InChIKey is XSWONQYHPHFDBP-MDGPGRLFSA-N. The full InChI is InChI=1S/C35H42FN3O8/c1-35(2,3)47-34(44)38-27(19-36)21-5-7-22(8-6-21)32(41)39-16-15-26(20-9-12-25(45-4)13-10-20)30(39)31(40)37-24-11-14-28-23(17-24)18-29(46-28)33(42)43/h9-14,17-18,21-22,26-27,30H,5-8,15-16,19H2,1-4H3,(H,37,40)(H,38,44)(H,42,43)/t21?,22?,26-,27?,30-/m0/s1.

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

5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 651.73 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S,3S)-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-3-(4-methoxyphenyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118100740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).