2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C54H70Cl3N5O9Si — CID 140627507

About 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 140627507) has the molecular formula C54H70Cl3N5O9Si and a molecular weight of 1067.62 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 140627507
• Molecular Formula: C54H70Cl3N5O9Si
• Molecular Weight: 1067.62 g/mol
• Exact Mass: 1065.40
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)N(C)C(=O)OC(C)(C)C)nc2c1)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C54H70Cl3N5O9Si/c1-35(2)45(70-49(66)53(10,11)30-29-37-25-26-38-27-28-41(58-43(38)32-37)36(3)61(12)50(67)71-51(4,5)6)46(63)59-44(47(64)62-31-19-24-42(60-62)48(65)68-34-54(55,56)57)33-69-72(52(7,8)9,39-20-15-13-16-21-39)40-22-17-14-18-23-40/h13-18,20-23,25-30,32,35-36,42,44-45,60H,19,24,31,33-34H2,1-12H3,(H,59,63)/b30-29+/t36-,42+,44+,45+/m1/s1
• InChIKey: UKWFLVVONSTDMB-KGTYMZELSA-N
• XLogP: 9.24
• TPSA: 165.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1067.62
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 140627507) is 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)N(C)C(=O)OC(C)(C)C)nc2c1)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is UKWFLVVONSTDMB-KGTYMZELSA-N. The full InChI is InChI=1S/C54H70Cl3N5O9Si/c1-35(2)45(70-49(66)53(10,11)30-29-37-25-26-38-27-28-41(58-43(38)32-37)36(3)61(12)50(67)71-51(4,5)6)46(63)59-44(47(64)62-31-19-24-42(60-62)48(65)68-34-54(55,56)57)33-69-72(52(7,8)9,39-20-15-13-16-21-39)40-22-17-14-18-23-40/h13-18,20-23,25-30,32,35-36,42,44-45,60H,19,24,31,33-34H2,1-12H3,(H,59,63)/b30-29+/t36-,42+,44+,45+/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1067.62 g/mol, XLogP of 9.24, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 140627507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).