2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid

C39H47N3O5 — CID 123482521

About 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid (PubChem CID 123482521) has the molecular formula C39H47N3O5 and a molecular weight of 637.82 g/mol. Its IUPAC name is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid
• PubChem CID: 123482521
• Molecular Formula: C39H47N3O5
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.35
• IUPAC Name: 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid
• SMILES: CCCCCCCOc1ccc2nc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C)C(=O)O)cc3)ccc2c1
• InChI: InChI=1S/C39H47N3O5/c1-6-7-8-9-10-23-47-32-20-22-34-30(25-32)17-21-33(41-34)28-13-11-27(12-14-28)24-35(37(44)40-26(2)38(45)46)42-36(43)29-15-18-31(19-16-29)39(3,4)5/h11-22,25-26,35H,6-10,23-24H2,1-5H3,(H,40,44)(H,42,43)(H,45,46)
• InChIKey: QYYQFFDZWCCEMC-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 117.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid (CID 123482521) is 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid is CCCCCCCOc1ccc2nc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)NC(C)C(=O)O)cc3)ccc2c1.

What is the InChIKey of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid?

The InChIKey is QYYQFFDZWCCEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O5/c1-6-7-8-9-10-23-47-32-20-22-34-30(25-32)17-21-33(41-34)28-13-11-27(12-14-28)24-35(37(44)40-26(2)38(45)46)42-36(43)29-15-18-31(19-16-29)39(3,4)5/h11-22,25-26,35H,6-10,23-24H2,1-5H3,(H,40,44)(H,42,43)(H,45,46).

What are the key properties of 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid?

2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid has a molecular weight of 637.82 g/mol, XLogP of 7.48, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoyl]amino]propanoic acid is sourced from PubChem (CID 123482521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).