1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid

C35H32N4O6 — CID 143676025

About 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid

1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid (PubChem CID 143676025) has the molecular formula C35H32N4O6 and a molecular weight of 604.66 g/mol. Its IUPAC name is 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 143676025
• Molecular Formula: C35H32N4O6
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.23
• IUPAC Name: 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)NC(=O)C(CCN3CCC(C(=O)O)C3)c3ccccc3)c2)c1
• InChI: InChI=1S/C35H32N4O6/c1-23-14-17-45-31(23)34(42)37-29-9-5-6-24(19-29)10-11-25-18-28(21-36-20-25)32(40)38-33(41)30(26-7-3-2-4-8-26)13-16-39-15-12-27(22-39)35(43)44/h2-9,14,17-21,27,30H,12-13,15-16,22H2,1H3,(H,37,42)(H,43,44)(H,38,40,41)
• InChIKey: NKYCWHGAPFJBBX-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 141.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	4.47
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 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid (CID 143676025) is 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid is Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)NC(=O)C(CCN3CCC(C(=O)O)C3)c3ccccc3)c2)c1.

What is the InChIKey of 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid?

The InChIKey is NKYCWHGAPFJBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O6/c1-23-14-17-45-31(23)34(42)37-29-9-5-6-24(19-29)10-11-25-18-28(21-36-20-25)32(40)38-33(41)30(26-7-3-2-4-8-26)13-16-39-15-12-27(22-39)35(43)44/h2-9,14,17-21,27,30H,12-13,15-16,22H2,1H3,(H,37,42)(H,43,44)(H,38,40,41).

What are the key properties of 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid?

1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid has a molecular weight of 604.66 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[2-[3-[(3-methylfuran-2-carbonyl)amino]phenyl]ethynyl]pyridine-3-carbonyl]amino]-4-oxo-3-phenylbutyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 143676025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).