3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C34H46FN3O4Si — CID 53467170

About 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 53467170) has the molecular formula C34H46FN3O4Si and a molecular weight of 607.84 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• PubChem CID: 53467170
• Molecular Formula: C34H46FN3O4Si
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.32
• IUPAC Name: 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC([Si](C)(C)C)CC2
• InChI: InChI=1S/C34H46FN3O4Si/c1-33(2,3)18-16-28(23-10-12-24(13-11-23)31(41)36-21-17-29(39)40)38-32(42)30(25-8-7-9-26(35)22-25)37-34(38)19-14-27(15-20-34)43(4,5)6/h7-13,22,27-28H,14-21H2,1-6H3,(H,36,41)(H,39,40)/t27?,28-,34?/m1/s1
• InChIKey: RBMROQXTXSWPGO-IXDCWVCYSA-N
• XLogP: 7.21
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	7.21
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-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 53467170) is 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC([Si](C)(C)C)CC2.

What is the InChIKey of 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

The InChIKey is RBMROQXTXSWPGO-IXDCWVCYSA-N. The full InChI is InChI=1S/C34H46FN3O4Si/c1-33(2,3)18-16-28(23-10-12-24(13-11-23)31(41)36-21-17-29(39)40)38-32(42)30(25-8-7-9-26(35)22-25)37-34(38)19-14-27(15-20-34)43(4,5)6/h7-13,22,27-28H,14-21H2,1-6H3,(H,36,41)(H,39,40)/t27?,28-,34?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 607.84 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-(3-fluorophenyl)-3-oxo-8-trimethylsilyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 53467170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).