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

C38H52Cl3N5O8 — CID 134227337

About 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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 134227337) has the molecular formula C38H52Cl3N5O8 and a molecular weight of 813.22 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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: 134227337
• Molecular Formula: C38H52Cl3N5O8
• Molecular Weight: 813.22 g/mol
• Exact Mass: 811.29
• IUPAC Name: 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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(NC(=O)C(OC(=O)C(C)(C)/C=C/c1ccc2ccc(C(C)N(C)C(=O)OC(C)(C)C)nc2c1)C(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C38H52Cl3N5O8/c1-22(2)30(31(47)42-23(3)32(48)46-19-11-12-28(44-46)33(49)52-21-38(39,40)41)53-34(50)37(8,9)18-17-25-13-14-26-15-16-27(43-29(26)20-25)24(4)45(10)35(51)54-36(5,6)7/h13-18,20,22-24,28,30,44H,11-12,19,21H2,1-10H3,(H,42,47)/b18-17+/t23?,24?,28-,30?/m0/s1
• InChIKey: FEBMQXZSJFUHMG-MUIHWBQUSA-N
• XLogP: 6.68
• TPSA: 156.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.22
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 134227337) is 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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(NC(=O)C(OC(=O)C(C)(C)/C=C/c1ccc2ccc(C(C)N(C)C(=O)OC(C)(C)C)nc2c1)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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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 FEBMQXZSJFUHMG-MUIHWBQUSA-N. The full InChI is InChI=1S/C38H52Cl3N5O8/c1-22(2)30(31(47)42-23(3)32(48)46-19-11-12-28(44-46)33(49)52-21-38(39,40)41)53-34(50)37(8,9)18-17-25-13-14-26-15-16-27(43-29(26)20-25)24(4)45(10)35(51)54-36(5,6)7/h13-18,20,22-24,28,30,44H,11-12,19,21H2,1-10H3,(H,42,47)/b18-17+/t23?,24?,28-,30?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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 813.22 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3S)-1-[2-[[2-[(E)-2,2-dimethyl-4-[2-[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 134227337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).