5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

C26H29FN4O6S — CID 59045775

About 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide

5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045775) has the molecular formula C26H29FN4O6S and a molecular weight of 544.61 g/mol. Its IUPAC name is 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 59045775
• Molecular Formula: C26H29FN4O6S
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.18
• IUPAC Name: 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O
• InChI: InChI=1S/C26H29FN4O6S/c1-16(2)12-20(30-26(34)23-14-17-13-18(27)8-9-22(17)37-23)25(33)29-19-6-5-11-31(15-21(19)32)38(35,36)24-7-3-4-10-28-24/h3-4,7-10,13-14,16,19-20H,5-6,11-12,15H2,1-2H3,(H,29,33)(H,30,34)/t19-,20-/m1/s1
• InChIKey: NSMLFXKMDZNPCH-WOJBJXKFSA-N
• XLogP: 2.65
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045775) is 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccn2)CC1=O.

What is the InChIKey of 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is NSMLFXKMDZNPCH-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H29FN4O6S/c1-16(2)12-20(30-26(34)23-14-17-13-18(27)8-9-22(17)37-23)25(33)29-19-6-5-11-31(15-21(19)32)38(35,36)24-7-3-4-10-28-24/h3-4,7-10,13-14,16,19-20H,5-6,11-12,15H2,1-2H3,(H,29,33)(H,30,34)/t19-,20-/m1/s1.

What are the key properties of 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide?

5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 544.61 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).