5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide

C22H27BrN4O6S — CID 91056722

About 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide

5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide (PubChem CID 91056722) has the molecular formula C22H27BrN4O6S and a molecular weight of 555.45 g/mol. Its IUPAC name is 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide
• PubChem CID: 91056722
• Molecular Formula: C22H27BrN4O6S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.08
• IUPAC Name: 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide
• SMILES: CC(C)CC(NC(=O)c1ccc(Br)o1)C(=O)N[C@@H]1C(=O)CCCCN1S(=O)(=O)c1ccccn1
• InChI: InChI=1S/C22H27BrN4O6S/c1-14(2)13-15(25-22(30)17-9-10-18(23)33-17)21(29)26-20-16(28)7-4-6-12-27(20)34(31,32)19-8-3-5-11-24-19/h3,5,8-11,14-15,20H,4,6-7,12-13H2,1-2H3,(H,25,30)(H,26,29)/t15?,20-/m0/s1
• InChIKey: NMXWGBOLLSEGLD-MBABXSBOSA-N
• XLogP: 2.47
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide (CID 91056722) is 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide is CC(C)CC(NC(=O)c1ccc(Br)o1)C(=O)N[C@@H]1C(=O)CCCCN1S(=O)(=O)c1ccccn1.

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

The InChIKey is NMXWGBOLLSEGLD-MBABXSBOSA-N. The full InChI is InChI=1S/C22H27BrN4O6S/c1-14(2)13-15(25-22(30)17-9-10-18(23)33-17)21(29)26-20-16(28)7-4-6-12-27(20)34(31,32)19-8-3-5-11-24-19/h3,5,8-11,14-15,20H,4,6-7,12-13H2,1-2H3,(H,25,30)(H,26,29)/t15?,20-/m0/s1.

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

5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide has a molecular weight of 555.45 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[4-methyl-1-oxo-1-[[(2S)-3-oxo-1-pyridin-2-ylsulfonylazepan-2-yl]amino]pentan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 91056722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).