2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C29H50Cl3N3O7Si — CID 123523611

About 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123523611) has the molecular formula C29H50Cl3N3O7Si and a molecular weight of 687.18 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123523611
• Molecular Formula: C29H50Cl3N3O7Si
• Molecular Weight: 687.18 g/mol
• Exact Mass: 685.25
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C=CCCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)OC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C
• InChI: InChI=1S/C29H50Cl3N3O7Si/c1-11-12-15-22(42-43(9,10)28(6,7)8)19(4)26(38)41-23(18(2)3)24(36)33-20(5)25(37)35-16-13-14-21(34-35)27(39)40-17-29(30,31)32/h11,18-23,34H,1,12-17H2,2-10H3,(H,33,36)
• InChIKey: ZASRNCUPHGGMFZ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.18
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123523611) is 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is C=CCCC(O[Si](C)(C)C(C)(C)C)C(C)C(=O)OC(C(=O)NC(C)C(=O)N1CCCC(C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is ZASRNCUPHGGMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50Cl3N3O7Si/c1-11-12-15-22(42-43(9,10)28(6,7)8)19(4)26(38)41-23(18(2)3)24(36)33-20(5)25(37)35-16-13-14-21(34-35)27(39)40-17-29(30,31)32/h11,18-23,34H,1,12-17H2,2-10H3,(H,33,36).

What are the key properties of 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 687.18 g/mol, XLogP of 5.46, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123523611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).