1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate

C25H45BrN2O8Si — CID 90734893

About 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate (PubChem CID 90734893) has the molecular formula C25H45BrN2O8Si and a molecular weight of 609.63 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
• PubChem CID: 90734893
• Molecular Formula: C25H45BrN2O8Si
• Molecular Weight: 609.63 g/mol
• Exact Mass: 608.21
• IUPAC Name: 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CCC(NC(=O)CBr)C(=O)NC(CCC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H45BrN2O8Si/c1-24(2,3)35-21(31)13-10-17(27-19(29)16-26)22(32)28-18(23(33)36-25(4,5)6)11-12-20(30)34-14-15-37(7,8)9/h17-18H,10-16H2,1-9H3,(H,27,29)(H,28,32)
• InChIKey: QRICOGZTBWYZMG-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 137.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.63
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

The IUPAC name of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate (CID 90734893) is 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate.

What is the SMILES notation for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

The canonical SMILES for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate is CC(C)(C)OC(=O)CCC(NC(=O)CBr)C(=O)NC(CCC(=O)OCC[Si](C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

The InChIKey is QRICOGZTBWYZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45BrN2O8Si/c1-24(2,3)35-21(31)13-10-17(27-19(29)16-26)22(32)28-18(23(33)36-25(4,5)6)11-12-20(30)34-14-15-37(7,8)9/h17-18H,10-16H2,1-9H3,(H,27,29)(H,28,32).

What are the key properties of 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate?

1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate has a molecular weight of 609.63 g/mol, XLogP of 3.48, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 5-O-(2-trimethylsilylethyl) 2-[[2-[(2-bromoacetyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate is sourced from PubChem (CID 90734893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).