3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

C26H32F2N2O5Si — CID 158119715

About 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid

3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid (PubChem CID 158119715) has the molecular formula C26H32F2N2O5Si and a molecular weight of 518.63 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
• PubChem CID: 158119715
• Molecular Formula: C26H32F2N2O5Si
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.20
• IUPAC Name: 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
• SMILES: CCOc1ccc2c(c1)CCN(C(=O)NCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C26H32F2N2O5Si/c1-5-35-18-6-7-19-17(15-18)9-11-30(26(34)29-10-8-23(32)33)24(19)22(31)14-16-12-20(27)25(21(28)13-16)36(2,3)4/h6-7,12-13,15,24H,5,8-11,14H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1
• InChIKey: FRLLGOZXVYDRMW-XMMPIXPASA-N
• XLogP: 3.80
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid (CID 158119715) is 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid is CCOc1ccc2c(c1)CCN(C(=O)NCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1.

What is the InChIKey of 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

The InChIKey is FRLLGOZXVYDRMW-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32F2N2O5Si/c1-5-35-18-6-7-19-17(15-18)9-11-30(26(34)29-10-8-23(32)33)24(19)22(31)14-16-12-20(27)25(21(28)13-16)36(2,3)4/h6-7,12-13,15,24H,5,8-11,14H2,1-4H3,(H,29,34)(H,32,33)/t24-/m1/s1.

What are the key properties of 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid?

3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid has a molecular weight of 518.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 158119715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).