(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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C92H118Cl6N12O24 — CID 158078260

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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](NC(=O)[C@@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C38H52Cl3N5O8.C22H28N2O4.C16H26Cl3N3O5.C16H12N2O7/c1-22(43-34(51)54-36(6,7)8)26-16-15-25-14-13-24(20-28(25)44-26)17-18-37(9,10)33(50)53-29(35(3,4)5)30(47)42-23(2)31(48)46-19-11-12-27(45-46)32(49)52-21-38(39,40)41;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(20-12(24)11(23)15(2,3)4)13(25)22-7-5-6-10(21-22)14(26)27-8-16(17,18)19;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/h13-18,20,22-23,27,29,45H,11-12,19,21H2,1-10H3,(H,42,47)(H,43,51);7-14H,1-6H3,(H,23,27)(H,25,26);9-11,21,23H,5-8H2,1-4H3,(H,20,24);3-8H,1-2H3/b18-17+;12-11+;;/t22-,23+,27+,29-;14-;9-,10-,11+;/m110./s1
InChIKeyFMQCGEUZEMYHNC-JYQLTWQRSA-N
MW1988.73 g/mol
LogP16.10
Rot. Bonds25

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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 158078260) has the molecular formula C92H118Cl6N12O24 and a molecular weight of 1988.73 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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID158078260
Molecular FormulaC92H118Cl6N12O24
Molecular Weight1988.73 g/mol
Exact Mass1984.65
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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](NC(=O)[C@@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C38H52Cl3N5O8.C22H28N2O4.C16H26Cl3N3O5.C16H12N2O7/c1-22(43-34(51)54-36(6,7)8)26-16-15-25-14-13-24(20-28(25)44-26)17-18-37(9,10)33(50)53-29(35(3,4)5)30(47)42-23(2)31(48)46-19-11-12-27(45-46)32(49)52-21-38(39,40)41;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(20-12(24)11(23)15(2,3)4)13(25)22-7-5-6-10(21-22)14(26)27-8-16(17,18)19;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/h13-18,20,22-23,27,29,45H,11-12,19,21H2,1-10H3,(H,42,47)(H,43,51);7-14H,1-6H3,(H,23,27)(H,25,26);9-11,21,23H,5-8H2,1-4H3,(H,20,24);3-8H,1-2H3/b18-17+;12-11+;;/t22-,23+,27+,29-;14-;9-,10-,11+;/m110./s1
InChIKeyFMQCGEUZEMYHNC-JYQLTWQRSA-N
XLogP16.10
TPSA491.40 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001988.73
LogP ≤ 516.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 158078260) 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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](NC(=O)[C@@H](OC(=O)C(C)(C)/C=C/c1ccc2ccc([C@@H](C)NC(=O)OC(C)(C)C)nc2c1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is FMQCGEUZEMYHNC-JYQLTWQRSA-N. The full InChI is InChI=1S/C38H52Cl3N5O8.C22H28N2O4.C16H26Cl3N3O5.C16H12N2O7/c1-22(43-34(51)54-36(6,7)8)26-16-15-25-14-13-24(20-28(25)44-26)17-18-37(9,10)33(50)53-29(35(3,4)5)30(47)42-23(2)31(48)46-19-11-12-27(45-46)32(49)52-21-38(39,40)41;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(20-12(24)11(23)15(2,3)4)13(25)22-7-5-6-10(21-22)14(26)27-8-16(17,18)19;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/h13-18,20,22-23,27,29,45H,11-12,19,21H2,1-10H3,(H,42,47)(H,43,51);7-14H,1-6H3,(H,23,27)(H,25,26);9-11,21,23H,5-8H2,1-4H3,(H,20,24);3-8H,1-2H3/b18-17+;12-11+;;/t22-,23+,27+,29-;14-;9-,10-,11+;/m110./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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1988.73 g/mol, XLogP of 16.10, 25 rotatable bonds, 8 hydrogen bond donors, and 27 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 (3S)-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-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 158078260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).