3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid

C55H42N10O8 — CID 123424976

About 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid

3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid (PubChem CID 123424976) has the molecular formula C55H42N10O8 and a molecular weight of 971.00 g/mol. Its IUPAC name is 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid
• PubChem CID: 123424976
• Molecular Formula: C55H42N10O8
• Molecular Weight: 971.00 g/mol
• Exact Mass: 970.32
• IUPAC Name: 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid
• SMILES: CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(Cc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)NCCC(=O)O)cc4)cc3)cc(C(=O)NN)c2cn1)C(=O)O
• InChI: InChI=1S/C55H42N10O8/c1-65(54(71)39-20-12-35(13-21-39)5-3-33-6-14-36(15-7-33)46-28-41(52(69)63-56)43-30-58-24-22-45(43)61-46)49(55(72)73)27-40-26-48-44(31-60-40)42(53(70)64-57)29-47(62-48)37-16-8-32(9-17-37)2-4-34-10-18-38(19-11-34)51(68)59-25-23-50(66)67/h6-22,24,26,28-31,49H,23,25,27,56-57H2,1H3,(H,59,68)(H,63,69)(H,64,70)(H,66,67)(H,72,73)
• InChIKey: IZNCNOPZFCWRKN-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 285.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.00
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid?

The IUPAC name of 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid (CID 123424976) is 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid.

What is the SMILES notation for 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid?

The canonical SMILES for 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid is CN(C(=O)c1ccc(C#Cc2ccc(-c3cc(C(=O)NN)c4cnccc4n3)cc2)cc1)C(Cc1cc2nc(-c3ccc(C#Cc4ccc(C(=O)NCCC(=O)O)cc4)cc3)cc(C(=O)NN)c2cn1)C(=O)O.

What is the InChIKey of 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid?

The InChIKey is IZNCNOPZFCWRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42N10O8/c1-65(54(71)39-20-12-35(13-21-39)5-3-33-6-14-36(15-7-33)46-28-41(52(69)63-56)43-30-58-24-22-45(43)61-46)49(55(72)73)27-40-26-48-44(31-60-40)42(53(70)64-57)29-47(62-48)37-16-8-32(9-17-37)2-4-34-10-18-38(19-11-34)51(68)59-25-23-50(66)67/h6-22,24,26,28-31,49H,23,25,27,56-57H2,1H3,(H,59,68)(H,63,69)(H,64,70)(H,66,67)(H,72,73).

What are the key properties of 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid?

3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 971.00 g/mol, XLogP of 4.89, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-[4-(2-carboxyethylcarbamoyl)phenyl]ethynyl]phenyl]-4-(hydrazinecarbonyl)-1,6-naphthyridin-7-yl]-2-[[4-[2-[4-[4-(hydrazinecarbonyl)-1,6-naphthyridin-2-yl]phenyl]ethynyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 123424976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).