2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

C₂₉H₄₀N₂O₅ — CID 160897453

About 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid

2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (PubChem CID 160897453) has the molecular formula C₂₉H₄₀N₂O₅ and a molecular weight of 496.65 g/mol. Its IUPAC name is 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• PubChem CID: 160897453
• Molecular Formula: C₂₉H₄₀N₂O₅
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.29
• IUPAC Name: 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid
• SMILES: CC(C)(C)CCOCCN1Cc2cc(OCCCCc3ccccn3)ccc2C[C@@H](CC(=O)O)C1=O
• InChI: InChI=1S/C29H40N2O5/c1-29(2,3)12-16-35-17-14-31-21-24-19-26(36-15-7-5-9-25-8-4-6-13-30-25)11-10-22(24)18-23(28(31)34)20-27(32)33/h4,6,8,10-11,13,19,23H,5,7,9,12,14-18,20-21H2,1-3H3,(H,32,33)/t23-/m0/s1
• InChIKey: YHDBEUYPFLYETA-QHCPKHFHSA-N
• XLogP: 4.91
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
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-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The IUPAC name of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid (CID 160897453) is 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The canonical SMILES for 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is CC(C)(C)CCOCCN1Cc2cc(OCCCCc3ccccn3)ccc2C[C@@H](CC(=O)O)C1=O.

What is the InChIKey of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

The InChIKey is YHDBEUYPFLYETA-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-29(2,3)12-16-35-17-14-31-21-24-19-26(36-15-7-5-9-25-8-4-6-13-30-25)11-10-22(24)18-23(28(31)34)20-27(32)33/h4,6,8,10-11,13,19,23H,5,7,9,12,14-18,20-21H2,1-3H3,(H,32,33)/t23-/m0/s1.

What are the key properties of 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid?

2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid has a molecular weight of 496.65 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2-[2-(3,3-dimethylbutoxy)ethyl]-3-oxo-8-(4-pyridin-2-ylbutoxy)-4,5-dihydro-1H-2-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 160897453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160897453 — identifiers, structure, computed properties (public domain)

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