2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C30H44N4O7 — CID 66657078

About 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 66657078) has the molecular formula C30H44N4O7 and a molecular weight of 572.70 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• PubChem CID: 66657078
• Molecular Formula: C30H44N4O7
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.32
• IUPAC Name: 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• SMILES: NCCCOCCOCCOCCCN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O
• InChI: InChI=1S/C30H44N4O7/c31-9-3-13-38-16-18-40-19-17-39-14-5-12-34-23-26-21-27(41-15-4-11-33-28-6-1-2-10-32-28)8-7-24(26)20-25(30(34)37)22-29(35)36/h1-2,6-8,10,21,25H,3-5,9,11-20,22-23,31H2,(H,32,33)(H,35,36)
• InChIKey: RVFKYTWKJMFPTN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 145.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The IUPAC name of 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 66657078) is 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The canonical SMILES for 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is NCCCOCCOCCOCCCN1Cc2cc(OCCCNc3ccccn3)ccc2CC(CC(=O)O)C1=O.

What is the InChIKey of 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The InChIKey is RVFKYTWKJMFPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N4O7/c31-9-3-13-38-16-18-40-19-17-39-14-5-12-34-23-26-21-27(41-15-4-11-33-28-6-1-2-10-32-28)8-7-24(26)20-25(30(34)37)22-29(35)36/h1-2,6-8,10,21,25H,3-5,9,11-20,22-23,31H2,(H,32,33)(H,35,36).

What are the key properties of 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 572.70 g/mol, XLogP of 2.73, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-oxo-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 66657078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).