2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate

C39H53Cl3N4O8 — CID 157450290

About 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate

2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate (PubChem CID 157450290) has the molecular formula C39H53Cl3N4O8 and a molecular weight of 812.23 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate
• PubChem CID: 157450290
• Molecular Formula: C39H53Cl3N4O8
• Molecular Weight: 812.23 g/mol
• Exact Mass: 810.29
• IUPAC Name: 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-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](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1
• InChI: InChI=1S/C39H53Cl3N4O8/c1-23(2)31(32(47)43-24(3)33(48)46-19-11-12-28(21-46)34(49)52-22-39(40,41)42)53-35(50)38(8,9)18-17-26-13-14-27-15-16-29(44-30(27)20-26)25(4)45(10)36(51)54-37(5,6)7/h13-18,20,23-25,28,31H,11-12,19,21-22H2,1-10H3,(H,43,47)/b18-17+/t24-,25+,28+,31-/m0/s1
• InChIKey: XAPMIBNJWQZBJF-FYPZHEISSA-N
• XLogP: 7.43
• TPSA: 144.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.23
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (3R)-1-[(2S)-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]piperidine-3-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate (CID 157450290) is 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-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](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.

What is the InChIKey of 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate?

The InChIKey is XAPMIBNJWQZBJF-FYPZHEISSA-N. The full InChI is InChI=1S/C39H53Cl3N4O8/c1-23(2)31(32(47)43-24(3)33(48)46-19-11-12-28(21-46)34(49)52-22-39(40,41)42)53-35(50)38(8,9)18-17-26-13-14-27-15-16-29(44-30(27)20-26)25(4)45(10)36(51)54-37(5,6)7/h13-18,20,23-25,28,31H,11-12,19,21-22H2,1-10H3,(H,43,47)/b18-17+/t24-,25+,28+,31-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate?

2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate has a molecular weight of 812.23 g/mol, XLogP of 7.43, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3R)-1-[(2S)-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]piperidine-3-carboxylate is sourced from PubChem (CID 157450290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).