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

C78H103Cl6F6N7O15 — CID 158335649

IUPAC(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@H](C[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)C(F)(F)F)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@H](C[C@H](C(=O)O)C(C)C)C(F)(F)F)cc2n1.C[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C36H46Cl3F3N4O6.C26H32F3NO4.C16H25Cl3N2O5/c1-20(2)26(31(48)43-21(3)32(49)46-16-8-9-28(45-46)33(50)51-19-35(37,38)39)18-30(36(40,41)42)34(6,7)15-14-24-10-11-25-12-13-27(44-29(25)17-24)22(4)52-23(5)47;1-15(2)20(24(32)33)14-23(26(27,28)29)25(5,6)12-11-18-7-8-19-9-10-21(30-22(19)13-18)16(3)34-17(4)31;1-10(8-12(22)26-15(2,3)4)13(23)21-7-5-6-11(20-21)14(24)25-9-16(17,18)19/h10-15,17,20-22,26,28,30,45H,8-9,16,18-19H2,1-7H3,(H,43,48);7-13,15-16,20,23H,14H2,1-6H3,(H,32,33);10-11,20H,5-9H2,1-4H3/b15-14+;12-11+;/t21-,22+,26-,28-,30-;16-,20+,23+;10-,11+/m011/s1
InChIKeyGQNWCGNUIVAUHO-ZZNHHXAQSA-N
MW1705.42 g/mol
LogP17.24
Rot. Bonds27

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

(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate (PubChem CID 158335649) has the molecular formula C78H103Cl6F6N7O15 and a molecular weight of 1705.42 g/mol. Its IUPAC name is (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate
PubChem CID158335649
Molecular FormulaC78H103Cl6F6N7O15
Molecular Weight1705.42 g/mol
Exact Mass1701.55
IUPAC Name(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@H](C[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)C(F)(F)F)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@H](C[C@H](C(=O)O)C(C)C)C(F)(F)F)cc2n1.C[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C36H46Cl3F3N4O6.C26H32F3NO4.C16H25Cl3N2O5/c1-20(2)26(31(48)43-21(3)32(49)46-16-8-9-28(45-46)33(50)51-19-35(37,38)39)18-30(36(40,41)42)34(6,7)15-14-24-10-11-25-12-13-27(44-29(25)17-24)22(4)52-23(5)47;1-15(2)20(24(32)33)14-23(26(27,28)29)25(5,6)12-11-18-7-8-19-9-10-21(30-22(19)13-18)16(3)34-17(4)31;1-10(8-12(22)26-15(2,3)4)13(23)21-7-5-6-11(20-21)14(24)25-9-16(17,18)19/h10-15,17,20-22,26,28,30,45H,8-9,16,18-19H2,1-7H3,(H,43,48);7-13,15-16,20,23H,14H2,1-6H3,(H,32,33);10-11,20H,5-9H2,1-4H3/b15-14+;12-11+;/t21-,22+,26-,28-,30-;16-,20+,23+;10-,11+/m011/s1
InChIKeyGQNWCGNUIVAUHO-ZZNHHXAQSA-N
XLogP17.24
TPSA288.36 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001705.42
LogP ≤ 517.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?
The IUPAC name of (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate (CID 158335649) is (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate.
What is the SMILES notation for (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?
The canonical SMILES for (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@H](C[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)C(F)(F)F)cc2n1.CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@H](C[C@H](C(=O)O)C(C)C)C(F)(F)F)cc2n1.C[C@H](CC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?
The InChIKey is GQNWCGNUIVAUHO-ZZNHHXAQSA-N. The full InChI is InChI=1S/C36H46Cl3F3N4O6.C26H32F3NO4.C16H25Cl3N2O5/c1-20(2)26(31(48)43-21(3)32(49)46-16-8-9-28(45-46)33(50)51-19-35(37,38)39)18-30(36(40,41)42)34(6,7)15-14-24-10-11-25-12-13-27(44-29(25)17-24)22(4)52-23(5)47;1-15(2)20(24(32)33)14-23(26(27,28)29)25(5,6)12-11-18-7-8-19-9-10-21(30-22(19)13-18)16(3)34-17(4)31;1-10(8-12(22)26-15(2,3)4)13(23)21-7-5-6-11(20-21)14(24)25-9-16(17,18)19/h10-15,17,20-22,26,28,30,45H,8-9,16,18-19H2,1-7H3,(H,43,48);7-13,15-16,20,23H,14H2,1-6H3,(H,32,33);10-11,20H,5-9H2,1-4H3/b15-14+;12-11+;/t21-,22+,26-,28-,30-;16-,20+,23+;10-,11+/m011/s1.
What are the key properties of (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate?
(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate has a molecular weight of 1705.42 g/mol, XLogP of 17.24, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(E,2S,4S)-7-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-5,5-dimethyl-2-propan-2-yl-4-(trifluoromethyl)hept-6-enoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 158335649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).