2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C42H62Cl3N5O8Si — CID 123626177

About 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123626177) has the molecular formula C42H62Cl3N5O8Si and a molecular weight of 899.43 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 123626177
• Molecular Formula: C42H62Cl3N5O8Si
• Molecular Weight: 899.43 g/mol
• Exact Mass: 897.34
• IUPAC Name: 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(=O)OC(C)c1ccc2ccc(C=CC(C)(C(=O)NC(C(=O)NC(C)C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)cc2n1
• InChI: InChI=1S/C42H62Cl3N5O8Si/c1-25(2)34(35(52)46-26(3)36(53)50-22-14-15-32(49-50)37(54)56-24-42(43,44)45)48-38(55)41(11,40(9,10)58-59(12,13)39(6,7)8)21-20-29-16-17-30-18-19-31(47-33(30)23-29)27(4)57-28(5)51/h16-21,23,25-27,32,34,49H,14-15,22,24H2,1-13H3,(H,46,52)(H,48,55)
• InChIKey: SGTMLASGLXONJI-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 165.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.43
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123626177) is 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)OC(C)c1ccc2ccc(C=CC(C)(C(=O)NC(C(=O)NC(C)C(=O)N3CCCC(C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C)cc2n1.

What is the InChIKey of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is SGTMLASGLXONJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62Cl3N5O8Si/c1-25(2)34(35(52)46-26(3)36(53)50-22-14-15-32(49-50)37(54)56-24-42(43,44)45)48-38(55)41(11,40(9,10)58-59(12,13)39(6,7)8)21-20-29-16-17-30-18-19-31(47-33(30)23-29)27(4)57-28(5)51/h16-21,23,25-27,32,34,49H,14-15,22,24H2,1-13H3,(H,46,52)(H,48,55).

What are the key properties of 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 899.43 g/mol, XLogP of 7.73, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl 1-[2-[[2-[[4-[2-(1-acetyloxyethyl)quinolin-7-yl]-2-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123626177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).