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

C33H25N5O4 — CID 90304598

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

2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 90304598) has the molecular formula C33H25N5O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 90304598
• Molecular Formula: C33H25N5O4
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.19
• IUPAC Name: 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid
• SMILES: NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)cc2)nc2ccncc12
• InChI: InChI=1S/C33H25N5O4/c34-38-32(40)26-19-29(36-28-16-17-35-20-27(26)28)24-12-8-21(9-13-24)6-7-22-10-14-25(15-11-22)31(39)37-30(33(41)42)18-23-4-2-1-3-5-23/h1-5,8-17,19-20,30H,18,34H2,(H,37,39)(H,38,40)(H,41,42)
• InChIKey: XGBTVVTVOSRROE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 147.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
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-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid (CID 90304598) is 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid.

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

The canonical SMILES for 2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid is NNC(=O)c1cc(-c2ccc(C#Cc3ccc(C(=O)NC(Cc4ccccc4)C(=O)O)cc3)cc2)nc2ccncc12.

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

The InChIKey is XGBTVVTVOSRROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5O4/c34-38-32(40)26-19-29(36-28-16-17-35-20-27(26)28)24-12-8-21(9-13-24)6-7-22-10-14-25(15-11-22)31(39)37-30(33(41)42)18-23-4-2-1-3-5-23/h1-5,8-17,19-20,30H,18,34H2,(H,37,39)(H,38,40)(H,41,42).

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

2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 555.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 4 hydrogen bond donors, and 6 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]-3-phenylpropanoic acid is sourced from PubChem (CID 90304598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).