3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid

C30H26N4O6S — CID 24956711

About 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid

3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid (PubChem CID 24956711) has the molecular formula C30H26N4O6S and a molecular weight of 570.63 g/mol. Its IUPAC name is 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid
• PubChem CID: 24956711
• Molecular Formula: C30H26N4O6S
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.16
• IUPAC Name: 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S(C)(=O)c3ccc(CCC(=O)O)cc3)cnc2N)c1
• InChI: InChI=1S/C30H26N4O6S/c1-19-14-15-40-27(19)30(38)33-24-5-3-4-21(16-24)6-10-22-17-23(18-32-28(22)31)29(37)34-41(2,39)25-11-7-20(8-12-25)9-13-26(35)36/h3-5,7-8,11-12,14-18H,9,13H2,1-2H3,(H2,31,32)(H,33,38)(H,35,36)
• InChIKey: MAFWVXPBNRQWCZ-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 164.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid (CID 24956711) is 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=S(C)(=O)c3ccc(CCC(=O)O)cc3)cnc2N)c1.

What is the InChIKey of 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

The InChIKey is MAFWVXPBNRQWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O6S/c1-19-14-15-40-27(19)30(38)33-24-5-3-4-21(16-24)6-10-22-17-23(18-32-28(22)31)29(37)34-41(2,39)25-11-7-20(8-12-25)9-13-26(35)36/h3-5,7-8,11-12,14-18H,9,13H2,1-2H3,(H2,31,32)(H,33,38)(H,35,36).

What are the key properties of 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid?

3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid has a molecular weight of 570.63 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[N-[6-amino-5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]-S-methylsulfonimidoyl]phenyl]propanoic acid is sourced from PubChem (CID 24956711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).