(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C124H154Cl6N12O26Si2 — CID 158713931

About (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 158713931) has the molecular formula C124H154Cl6N12O26Si2 and a molecular weight of 2497.54 g/mol. Its IUPAC name is (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 158713931
• Molecular Formula: C124H154Cl6N12O26Si2
• Molecular Weight: 2497.54 g/mol
• Exact Mass: 2492.88
• IUPAC Name: (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@H](O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.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](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1)N(C)C(=O)OC(C)(C)C.Cc1cccc([N+](=O)[O-])c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C54H70Cl3N5O9Si.C31H42Cl3N3O6Si.C23H30N2O4.C16H12N2O7/c1-35(2)45(70-49(66)53(10,11)30-29-37-25-26-38-27-28-41(58-43(38)32-37)36(3)61(12)50(67)71-51(4,5)6)46(63)59-44(47(64)62-31-19-24-42(60-62)48(65)68-34-54(55,56)57)33-69-72(52(7,8)9,39-20-15-13-16-21-39)40-22-17-14-18-23-40;1-21(2)26(38)27(39)35-25(28(40)37-18-12-17-24(36-37)29(41)42-20-31(32,33)34)19-43-44(30(3,4)5,22-13-8-6-9-14-22)23-15-10-7-11-16-23;1-15(25(7)21(28)29-22(2,3)4)18-11-10-17-9-8-16(14-19(17)24-18)12-13-23(5,6)20(26)27;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/h13-18,20-23,25-30,32,35-36,42,44-45,60H,19,24,31,33-34H2,1-12H3,(H,59,63);6-11,13-16,21,24-26,36,38H,12,17-20H2,1-5H3,(H,35,39);8-15H,1-7H3,(H,26,27);3-8H,1-2H3/b30-29+;;13-12+;/t36-,42+,44+,45+;24-,25-,26-;15-;/m101./s1
• InChIKey: IJBOHAGTAXDLQZ-UVQLGDCKSA-N
• XLogP: 21.12
• TPSA: 492.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2497.54
LogP ≤ 5	21.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 158713931) is (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](O)C(=O)N[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.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](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](c1ccc2ccc(/C=C/C(C)(C)C(=O)O)cc2n1)N(C)C(=O)OC(C)(C)C.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-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is IJBOHAGTAXDLQZ-UVQLGDCKSA-N. The full InChI is InChI=1S/C54H70Cl3N5O9Si.C31H42Cl3N3O6Si.C23H30N2O4.C16H12N2O7/c1-35(2)45(70-49(66)53(10,11)30-29-37-25-26-38-27-28-41(58-43(38)32-37)36(3)61(12)50(67)71-51(4,5)6)46(63)59-44(47(64)62-31-19-24-42(60-62)48(65)68-34-54(55,56)57)33-69-72(52(7,8)9,39-20-15-13-16-21-39)40-22-17-14-18-23-40;1-21(2)26(38)27(39)35-25(28(40)37-18-12-17-24(36-37)29(41)42-20-31(32,33)34)19-43-44(30(3,4)5,22-13-8-6-9-14-22)23-15-10-7-11-16-23;1-15(25(7)21(28)29-22(2,3)4)18-11-10-17-9-8-16(14-19(17)24-18)12-13-23(5,6)20(26)27;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/h13-18,20-23,25-30,32,35-36,42,44-45,60H,19,24,31,33-34H2,1-12H3,(H,59,63);6-11,13-16,21,24-26,36,38H,12,17-20H2,1-5H3,(H,35,39);8-15H,1-7H3,(H,26,27);3-8H,1-2H3/b30-29+;;13-12+;/t36-,42+,44+,45+;24-,25-,26-;15-;/m101./s1.

What are the key properties of (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

(E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 2497.54 g/mol, XLogP of 21.12, 37 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2,2-dimethyl-4-[2-[(1R)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]quinolin-7-yl]but-3-enoic acid;(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-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]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 158713931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).