(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C75H100Cl6N8O17 — CID 161138889

About (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 161138889) has the molecular formula C75H100Cl6N8O17 and a molecular weight of 1598.38 g/mol. Its IUPAC name is (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 161138889
• Molecular Formula: C75H100Cl6N8O17
• Molecular Weight: 1598.38 g/mol
• Exact Mass: 1594.53
• IUPAC Name: (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C35H45Cl3N4O7.C21H34Cl3N3O6.C19H21NO4/c1-20(2)26(31(45)39-21(3)32(46)42-16-8-9-28(41-42)33(47)48-19-35(36,37)38)18-30(44)34(6,7)15-14-24-10-11-25-12-13-27(40-29(25)17-24)22(4)49-23(5)43;1-12(2)14(10-16(28)33-20(4,5)6)17(29)25-13(3)18(30)27-9-7-8-15(26-27)19(31)32-11-21(22,23)24;1-12(24-13(2)21)16-8-7-15-6-5-14(11-17(15)20-16)9-10-19(3,4)18(22)23/h10-15,17,20-22,26,28,41H,8-9,16,18-19H2,1-7H3,(H,39,45);12-15,26H,7-11H2,1-6H3,(H,25,29);5-12H,1-4H3,(H,22,23)/b15-14+;;10-9+/t21-,22+,26-,28-;13-,14-,15-;12-/m001/s1
• InChIKey: UNDZMRFZHJJBED-ZRWCZQOFSA-N
• XLogP: 12.93
• TPSA: 334.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1598.38
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 161138889) is (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)C[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.CC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is UNDZMRFZHJJBED-ZRWCZQOFSA-N. The full InChI is InChI=1S/C35H45Cl3N4O7.C21H34Cl3N3O6.C19H21NO4/c1-20(2)26(31(45)39-21(3)32(46)42-16-8-9-28(41-42)33(47)48-19-35(36,37)38)18-30(44)34(6,7)15-14-24-10-11-25-12-13-27(40-29(25)17-24)22(4)49-23(5)43;1-12(2)14(10-16(28)33-20(4,5)6)17(29)25-13(3)18(30)27-9-7-8-15(26-27)19(31)32-11-21(22,23)24;1-12(24-13(2)21)16-8-7-15-6-5-14(11-17(15)20-16)9-10-19(3,4)18(22)23/h10-15,17,20-22,26,28,41H,8-9,16,18-19H2,1-7H3,(H,39,45);12-15,26H,7-11H2,1-6H3,(H,25,29);5-12H,1-4H3,(H,22,23)/b15-14+;;10-9+/t21-,22+,26-,28-;13-,14-,15-;12-/m001/s1.

What are the key properties of (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

(E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1598.38 g/mol, XLogP of 12.93, 26 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-2,2-dimethylbut-3-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-4-oxo-2-propan-2-ylhept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-propan-2-ylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 161138889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).