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

C34H40FN3O7 — CID 118088852

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

3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 118088852) has the molecular formula C34H40FN3O7 and a molecular weight of 621.71 g/mol. Its IUPAC name is 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid
• PubChem CID: 118088852
• Molecular Formula: C34H40FN3O7
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.29
• IUPAC Name: 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC(CF)C1CCC(C(=O)N2C(c3c(C(=O)O)oc4ccccc34)C[C@H](c3ccccc3)[C@H]2C(N)=O)CC1
• InChI: InChI=1S/C34H40FN3O7/c1-34(2,3)45-33(43)37-24(18-35)20-13-15-21(16-14-20)31(40)38-25(17-23(28(38)30(36)39)19-9-5-4-6-10-19)27-22-11-7-8-12-26(22)44-29(27)32(41)42/h4-12,20-21,23-25,28H,13-18H2,1-3H3,(H2,36,39)(H,37,43)(H,41,42)/t20?,21?,23-,24?,25?,28+/m1/s1
• InChIKey: HHVCZIOXKBRHQW-AEIKHJGMSA-N
• XLogP: 5.71
• TPSA: 152.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid (CID 118088852) is 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid.

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

The canonical SMILES for 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid is CC(C)(C)OC(=O)NC(CF)C1CCC(C(=O)N2C(c3c(C(=O)O)oc4ccccc34)C[C@H](c3ccccc3)[C@H]2C(N)=O)CC1.

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

The InChIKey is HHVCZIOXKBRHQW-AEIKHJGMSA-N. The full InChI is InChI=1S/C34H40FN3O7/c1-34(2,3)45-33(43)37-24(18-35)20-13-15-21(16-14-20)31(40)38-25(17-23(28(38)30(36)39)19-9-5-4-6-10-19)27-22-11-7-8-12-26(22)44-29(27)32(41)42/h4-12,20-21,23-25,28H,13-18H2,1-3H3,(H2,36,39)(H,37,43)(H,41,42)/t20?,21?,23-,24?,25?,28+/m1/s1.

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

3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 621.71 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-carbamoyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]-4-phenylpyrrolidin-2-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118088852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).