2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid

C31H28ClN5O4 — CID 90315957

About 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid

2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 90315957) has the molecular formula C31H28ClN5O4 and a molecular weight of 570.05 g/mol. Its IUPAC name is 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 90315957
• Molecular Formula: C31H28ClN5O4
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid
• SMILES: CC(C)CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)c(Cl)c1)C(C)C(=O)O
• InChI: InChI=1S/C31H28ClN5O4/c1-18(2)17-37(19(3)31(40)41)30(39)23-11-10-21(26(32)14-23)7-4-20-5-8-22(9-6-20)28-15-24(29(38)36-33)25-16-34-13-12-27(25)35-28/h5-6,8-16,18-19H,17,33H2,1-3H3,(H,36,38)(H,40,41)
• InChIKey: JDIYEIKZMVBRIO-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 138.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid (CID 90315957) is 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid.

What is the SMILES notation for 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?

The canonical SMILES for 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)c(Cl)c1)C(C)C(=O)O.

What is the InChIKey of 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?

The InChIKey is JDIYEIKZMVBRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN5O4/c1-18(2)17-37(19(3)31(40)41)30(39)23-11-10-21(26(32)14-23)7-4-20-5-8-22(9-6-20)28-15-24(29(38)36-33)25-16-34-13-12-27(25)35-28/h5-6,8-16,18-19H,17,33H2,1-3H3,(H,36,38)(H,40,41).

What are the key properties of 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid?

2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 570.05 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 90315957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).