2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C36H49NO7SSi — CID 67875171

About 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 67875171) has the molecular formula C36H49NO7SSi and a molecular weight of 667.94 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

• Compound Name: 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
• PubChem CID: 67875171
• Molecular Formula: C36H49NO7SSi
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.30
• IUPAC Name: 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C36H49NO7SSi/c1-35(2,3)43-34(40)37-31(24-26-15-11-9-12-16-26)32(44-46(7,8)36(4,5)6)25-28(33(38)39)23-27-19-21-30(22-20-27)45(41,42)29-17-13-10-14-18-29/h9-22,28,31-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)
• InChIKey: BWPPGCJHLYKRJU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 67875171) is 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

What is the SMILES notation for 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The canonical SMILES for 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(CC(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

The InChIKey is BWPPGCJHLYKRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49NO7SSi/c1-35(2,3)43-34(40)37-31(24-26-15-11-9-12-16-26)32(44-46(7,8)36(4,5)6)25-28(33(38)39)23-27-19-21-30(22-20-27)45(41,42)29-17-13-10-14-18-29/h9-22,28,31-32H,23-25H2,1-8H3,(H,37,40)(H,38,39).

What are the key properties of 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?

2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 667.94 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 67875171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).