5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

C26H28F2N4O7S — CID 59045899

About 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide

5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 59045899) has the molecular formula C26H28F2N4O7S and a molecular weight of 578.59 g/mol. Its IUPAC name is 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 59045899
• Molecular Formula: C26H28F2N4O7S
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.16
• IUPAC Name: 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: CC(C)C[C@@H](NC(=O)c1cc2cc(F)c(F)cc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O
• InChI: InChI=1S/C26H28F2N4O7S/c1-15(2)10-20(30-26(35)23-12-16-11-17(27)18(28)13-22(16)39-23)25(34)29-19-6-5-8-31(14-21(19)33)40(37,38)24-7-3-4-9-32(24)36/h3-4,7,9,11-13,15,19-20H,5-6,8,10,14H2,1-2H3,(H,29,34)(H,30,35)/t19-,20+/m0/s1
• InChIKey: SMIPDUNCCAXEFE-VQTJNVASSA-N
• XLogP: 2.03
• TPSA: 152.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide (CID 59045899) is 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is CC(C)C[C@@H](NC(=O)c1cc2cc(F)c(F)cc2o1)C(=O)N[C@H]1CCCN(S(=O)(=O)c2cccc[n+]2[O-])CC1=O.

What is the InChIKey of 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is SMIPDUNCCAXEFE-VQTJNVASSA-N. The full InChI is InChI=1S/C26H28F2N4O7S/c1-15(2)10-20(30-26(35)23-12-16-11-17(27)18(28)13-22(16)39-23)25(34)29-19-6-5-8-31(14-21(19)33)40(37,38)24-7-3-4-9-32(24)36/h3-4,7,9,11-13,15,19-20H,5-6,8,10,14H2,1-2H3,(H,29,34)(H,30,35)/t19-,20+/m0/s1.

What are the key properties of 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide?

5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 578.59 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-N-[(2R)-4-methyl-1-[[(4S)-1-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3-oxoazepan-4-yl]amino]-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59045899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).