2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C32H38N4O6 — CID 70069259

About 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 70069259) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• PubChem CID: 70069259
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• SMILES: CCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)C(CC(=O)O)C2)c1ccccn1
• InChI: InChI=1S/C32H38N4O6/c1-2-3-16-42-32(40)36(29-7-4-5-14-34-29)15-6-17-41-28-13-10-24-18-25(20-30(37)38)31(39)35(22-26(24)19-28)21-23-8-11-27(33)12-9-23/h4-5,7-14,19,25H,2-3,6,15-18,20-22,33H2,1H3,(H,37,38)
• InChIKey: ZDRLBODALGNFLW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 135.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The IUPAC name of 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 70069259) is 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The canonical SMILES for 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CCCCOC(=O)N(CCCOc1ccc2c(c1)CN(Cc1ccc(N)cc1)C(=O)C(CC(=O)O)C2)c1ccccn1.

What is the InChIKey of 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The InChIKey is ZDRLBODALGNFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-2-3-16-42-32(40)36(29-7-4-5-14-34-29)15-6-17-41-28-13-10-24-18-25(20-30(37)38)31(39)35(22-26(24)19-28)21-23-8-11-27(33)12-9-23/h4-5,7-14,19,25H,2-3,6,15-18,20-22,33H2,1H3,(H,37,38).

What are the key properties of 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 574.68 g/mol, XLogP of 5.05, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-aminophenyl)methyl]-8-[3-[butoxycarbonyl(pyridin-2-yl)amino]propoxy]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 70069259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).