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

C28H23ClN6O4 — CID 90315961

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

2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid (PubChem CID 90315961) has the molecular formula C28H23ClN6O4 and a molecular weight of 542.98 g/mol. Its IUPAC name is 2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid
• PubChem CID: 90315961
• Molecular Formula: C28H23ClN6O4
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.15
• IUPAC Name: 2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid
• SMILES: CN(CC(N)C(=O)O)C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)c(Cl)c1
• InChI: InChI=1S/C28H23ClN6O4/c1-35(15-23(30)28(38)39)27(37)19-9-8-17(22(29)12-19)5-2-16-3-6-18(7-4-16)25-13-20(26(36)34-31)21-14-32-11-10-24(21)33-25/h3-4,6-14,23H,15,30-31H2,1H3,(H,34,36)(H,38,39)
• InChIKey: FUCRKQIHTHLVNY-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 164.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	2.44
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-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid?

The IUPAC name of 2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid (CID 90315961) is 2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid.

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

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

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

The InChIKey is FUCRKQIHTHLVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4/c1-35(15-23(30)28(38)39)27(37)19-9-8-17(22(29)12-19)5-2-16-3-6-18(7-4-16)25-13-20(26(36)34-31)21-14-32-11-10-24(21)33-25/h3-4,6-14,23H,15,30-31H2,1H3,(H,34,36)(H,38,39).

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

2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 542.98 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[3-chloro-4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 90315961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).