2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid

C29H38N6O6SSi — CID 21102232

About 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid

2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid (PubChem CID 21102232) has the molecular formula C29H38N6O6SSi and a molecular weight of 626.81 g/mol. Its IUPAC name is 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid
• PubChem CID: 21102232
• Molecular Formula: C29H38N6O6SSi
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.23
• IUPAC Name: 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid
• SMILES: C[Si](C)(C)CCS(=O)(=O)n1ncc2cc(CC(NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)O)ccc21
• InChI: InChI=1S/C29H38N6O6SSi/c1-43(2,3)15-14-42(40,41)35-26-9-8-20(16-22(26)18-30-35)17-25(27(36)37)32-28(38)33-12-10-23(11-13-33)34-19-21-6-4-5-7-24(21)31-29(34)39/h4-9,16,18,23,25H,10-15,17,19H2,1-3H3,(H,31,39)(H,32,38)(H,36,37)
• InChIKey: AGOMZYUGZRSJEX-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 153.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid?

The IUPAC name of 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid (CID 21102232) is 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid.

What is the SMILES notation for 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid?

The canonical SMILES for 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid is C[Si](C)(C)CCS(=O)(=O)n1ncc2cc(CC(NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)C(=O)O)ccc21.

What is the InChIKey of 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid?

The InChIKey is AGOMZYUGZRSJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O6SSi/c1-43(2,3)15-14-42(40,41)35-26-9-8-20(16-22(26)18-30-35)17-25(27(36)37)32-28(38)33-12-10-23(11-13-33)34-19-21-6-4-5-7-24(21)31-29(34)39/h4-9,16,18,23,25H,10-15,17,19H2,1-3H3,(H,31,39)(H,32,38)(H,36,37).

What are the key properties of 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid?

2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid has a molecular weight of 626.81 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]-3-[1-(2-trimethylsilylethylsulfonyl)indazol-5-yl]propanoic acid is sourced from PubChem (CID 21102232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).