2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C29H25N5O4S — CID 90304445

About 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 90304445) has the molecular formula C29H25N5O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 90304445
• Molecular Formula: C29H25N5O4S
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.16
• IUPAC Name: 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C29H25N5O4S/c1-39-15-13-25(29(37)38)33-27(35)21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)26-16-22(28(36)34-30)23-17-31-14-12-24(23)32-26/h4-12,14,16-17,25H,13,15,30H2,1H3,(H,33,35)(H,34,36)(H,37,38)
• InChIKey: CVUFCAJSBUZOLT-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 147.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 90304445) is 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(=O)O.

What is the InChIKey of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is CVUFCAJSBUZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4S/c1-39-15-13-25(29(37)38)33-27(35)21-10-6-19(7-11-21)3-2-18-4-8-20(9-5-18)26-16-22(28(36)34-30)23-17-31-14-12-24(23)32-26/h4-12,14,16-17,25H,13,15,30H2,1H3,(H,33,35)(H,34,36)(H,37,38).

What are the key properties of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 539.62 g/mol, XLogP of 3.24, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 90304445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).