8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid

C44H35N3O8 — CID 155204398

About 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid

8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid (PubChem CID 155204398) has the molecular formula C44H35N3O8 and a molecular weight of 733.78 g/mol. Its IUPAC name is 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid
• PubChem CID: 155204398
• Molecular Formula: C44H35N3O8
• Molecular Weight: 733.78 g/mol
• Exact Mass: 733.24
• IUPAC Name: 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid
• SMILES: COCCOCC#Cc1cc(C(=O)OC)ccc1-c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(C(=O)O)c45)nc3)cc2)cc1
• InChI: InChI=1S/C44H35N3O8/c1-53-24-25-55-23-5-8-32-26-33(44(52)54-2)17-21-36(32)29-11-13-31(14-12-29)41(48)46-35-19-15-28(16-20-35)34-18-22-39(45-27-34)42(49)47-38-10-4-7-30-6-3-9-37(40(30)38)43(50)51/h3-4,6-7,9-22,26-27H,23-25H2,1-2H3,(H,46,48)(H,47,49)(H,50,51)
• InChIKey: YJRINXOKXIUVMM-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 153.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.78
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid (CID 155204398) is 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid is COCCOCC#Cc1cc(C(=O)OC)ccc1-c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(C(=O)O)c45)nc3)cc2)cc1.

What is the InChIKey of 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid?

The InChIKey is YJRINXOKXIUVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3O8/c1-53-24-25-55-23-5-8-32-26-33(44(52)54-2)17-21-36(32)29-11-13-31(14-12-29)41(48)46-35-19-15-28(16-20-35)34-18-22-39(45-27-34)42(49)47-38-10-4-7-30-6-3-9-37(40(30)38)43(50)51/h3-4,6-7,9-22,26-27H,23-25H2,1-2H3,(H,46,48)(H,47,49)(H,50,51).

What are the key properties of 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid?

8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid has a molecular weight of 733.78 g/mol, XLogP of 7.57, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-[4-[[4-[4-methoxycarbonyl-2-[3-(2-methoxyethoxy)prop-1-ynyl]phenyl]benzoyl]amino]phenyl]pyridine-2-carbonyl]amino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 155204398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).