5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid

C28H31N5O6S — CID 118130116

About 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid

5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid (PubChem CID 118130116) has the molecular formula C28H31N5O6S and a molecular weight of 565.65 g/mol. Its IUPAC name is 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid
• PubChem CID: 118130116
• Molecular Formula: C28H31N5O6S
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.20
• IUPAC Name: 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid
• SMILES: CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(=O)N=S(C)(=O)CCCCC(=O)O)cnc3N)c2)no1
• InChI: InChI=1S/C28H31N5O6S/c1-28(2,3)22-16-23(32-39-22)31-26(36)20-9-7-8-18(14-20)11-12-19-15-21(17-30-25(19)29)27(37)33-40(4,38)13-6-5-10-24(34)35/h7-9,14-17H,5-6,10,13H2,1-4H3,(H2,29,30)(H,34,35)(H,31,32,36)
• InChIKey: JRKFUYRKLFGTFN-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 177.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid?

The IUPAC name of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid (CID 118130116) is 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid.

What is the SMILES notation for 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid?

The canonical SMILES for 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid is CC(C)(C)c1cc(NC(=O)c2cccc(C#Cc3cc(C(=O)N=S(C)(=O)CCCCC(=O)O)cnc3N)c2)no1.

What is the InChIKey of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid?

The InChIKey is JRKFUYRKLFGTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6S/c1-28(2,3)22-16-23(32-39-22)31-26(36)20-9-7-8-18(14-20)11-12-19-15-21(17-30-25(19)29)27(37)33-40(4,38)13-6-5-10-24(34)35/h7-9,14-17H,5-6,10,13H2,1-4H3,(H2,29,30)(H,34,35)(H,31,32,36).

What are the key properties of 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid?

5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid has a molecular weight of 565.65 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[N-[6-amino-5-[2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoyl]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]pentanoic acid is sourced from PubChem (CID 118130116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).