(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate

C90H108Cl6F4N10O24 — CID 158560905

IUPAC(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.C[C@H](NC(=O)[C@@H](O)CC(F)F)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@H](NC(=O)[C@H](CC(F)F)OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C37H47Cl3F2N4O8.C22H28N2O4.C16H12N2O7.C15H21Cl3F2N2O5/c1-21(44-34(51)54-35(3,4)5)26-13-12-24-11-10-23(17-27(24)45-26)14-15-36(6,7)33(50)53-28(18-29(41)42)30(47)43-22(2)31(48)46-16-8-9-25(19-46)32(49)52-20-37(38,39)40;1-14(23-20(27)28-21(2,3)4)17-10-9-16-8-7-15(13-18(16)24-17)11-12-22(5,6)19(25)26;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;1-8(21-12(24)10(23)5-11(19)20)13(25)22-4-2-3-9(6-22)14(26)27-7-15(16,17)18/h10-15,17,21-22,25,28-29H,8-9,16,18-20H2,1-7H3,(H,43,47)(H,44,51);7-14H,1-6H3,(H,23,27)(H,25,26);3-8H,1-2H3;8-11,23H,2-7H2,1H3,(H,21,24)/b15-14+;12-11+;;/t21-,22+,25-,28+;14-;;8-,9+,10-/m11.0/s1
InChIKeyHQWKAODZYNKYLO-PZWBSSCOSA-N
MW2002.61 g/mol
LogP16.80
Rot. Bonds29

About (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate

(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate (PubChem CID 158560905) has the molecular formula C90H108Cl6F4N10O24 and a molecular weight of 2002.61 g/mol. Its IUPAC name is (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate
PubChem CID158560905
Molecular FormulaC90H108Cl6F4N10O24
Molecular Weight2002.61 g/mol
Exact Mass1998.56
IUPAC Name(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate
SMILESC[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.C[C@H](NC(=O)[C@@H](O)CC(F)F)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@H](NC(=O)[C@H](CC(F)F)OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C37H47Cl3F2N4O8.C22H28N2O4.C16H12N2O7.C15H21Cl3F2N2O5/c1-21(44-34(51)54-35(3,4)5)26-13-12-24-11-10-23(17-27(24)45-26)14-15-36(6,7)33(50)53-28(18-29(41)42)30(47)43-22(2)31(48)46-16-8-9-25(19-46)32(49)52-20-37(38,39)40;1-14(23-20(27)28-21(2,3)4)17-10-9-16-8-7-15(13-18(16)24-17)11-12-22(5,6)19(25)26;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;1-8(21-12(24)10(23)5-11(19)20)13(25)22-4-2-3-9(6-22)14(26)27-7-15(16,17)18/h10-15,17,21-22,25,28-29H,8-9,16,18-20H2,1-7H3,(H,43,47)(H,44,51);7-14H,1-6H3,(H,23,27)(H,25,26);3-8H,1-2H3;8-11,23H,2-7H2,1H3,(H,21,24)/b15-14+;12-11+;;/t21-,22+,25-,28+;14-;;8-,9+,10-/m11.0/s1
InChIKeyHQWKAODZYNKYLO-PZWBSSCOSA-N
XLogP16.80
TPSA467.34 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds29
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.61
LogP ≤ 516.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate (CID 158560905) is (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate is C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1.C[C@H](NC(=O)[C@@H](O)CC(F)F)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.C[C@H](NC(=O)[C@H](CC(F)F)OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)C1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate?
The InChIKey is HQWKAODZYNKYLO-PZWBSSCOSA-N. The full InChI is InChI=1S/C37H47Cl3F2N4O8.C22H28N2O4.C16H12N2O7.C15H21Cl3F2N2O5/c1-21(44-34(51)54-35(3,4)5)26-13-12-24-11-10-23(17-27(24)45-26)14-15-36(6,7)33(50)53-28(18-29(41)42)30(47)43-22(2)31(48)46-16-8-9-25(19-46)32(49)52-20-37(38,39)40;1-14(23-20(27)28-21(2,3)4)17-10-9-16-8-7-15(13-18(16)24-17)11-12-22(5,6)19(25)26;1-9-5-3-7-11(17(21)22)13(9)15(19)25-16(20)14-10(2)6-4-8-12(14)18(23)24;1-8(21-12(24)10(23)5-11(19)20)13(25)22-4-2-3-9(6-22)14(26)27-7-15(16,17)18/h10-15,17,21-22,25,28-29H,8-9,16,18-20H2,1-7H3,(H,43,47)(H,44,51);7-14H,1-6H3,(H,23,27)(H,25,26);3-8H,1-2H3;8-11,23H,2-7H2,1H3,(H,21,24)/b15-14+;12-11+;;/t21-,22+,25-,28+;14-;;8-,9+,10-/m11.0/s1.
What are the key properties of (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate?
(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate has a molecular weight of 2002.61 g/mol, XLogP of 16.80, 29 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-4,4-difluoro-2-hydroxybutanoyl]amino]propanoyl]piperidine-3-carboxylate;2,2,2-trichloroethyl (3R)-1-[(2S)-2-[[(2S)-2-[(E)-2,2-dimethyl-4-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]but-3-enoyl]oxy-4,4-difluorobutanoyl]amino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 158560905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).