2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C98H128Cl6N12O24 — CID 158756746

About 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 158756746) has the molecular formula C98H128Cl6N12O24 and a molecular weight of 2070.88 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• PubChem CID: 158756746
• Molecular Formula: C98H128Cl6N12O24
• Molecular Weight: 2070.88 g/mol
• Exact Mass: 2066.73
• IUPAC Name: 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)CCOC(C)(C)C1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)CCOC(C)(C)C3)cc2n1.Cc1cccc(N)c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C41H56Cl3N5O9.C26H34N2O5.C16H14N2O5.C15H24Cl3N3O5/c1-24(2)32(33(50)45-26(4)34(51)49-19-10-11-30(48-49)35(52)55-23-41(42,43)44)57-36(53)40(18-20-56-39(8,9)22-40)17-16-27-12-13-28-14-15-29(47-31(28)21-27)25(3)46-37(54)58-38(5,6)7;1-17(27-23(31)33-24(2,3)4)20-10-9-19-8-7-18(15-21(19)28-20)11-12-26(22(29)30)13-14-32-25(5,6)16-26;1-9-5-3-7-11(17)13(9)15(19)23-16(20)14-10(2)6-4-8-12(14)18(21)22;1-8(2)11(22)12(23)19-9(3)13(24)21-6-4-5-10(20-21)14(25)26-7-15(16,17)18/h12-17,21,24-26,30,32,48H,10-11,18-20,22-23H2,1-9H3,(H,45,50)(H,46,54);7-12,15,17H,13-14,16H2,1-6H3,(H,27,31)(H,29,30);3-8H,17H2,1-2H3;8-11,20,22H,4-7H2,1-3H3,(H,19,23)/b17-16+;12-11+;;/t25-,26+,30+,32+,40?;17-,26?;;9-,10-,11-/m11.0/s1
• InChIKey: IOEARAATXOLSAY-ITOHIICYSA-N
• XLogP: 16.09
• TPSA: 492.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2070.88
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The IUPAC name of 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 158756746) is 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

What is the SMILES notation for 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The canonical SMILES for 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](OC(=O)C1(/C=C/c2ccc3ccc([C@@H](C)NC(=O)OC(C)(C)C)nc3c2)CCOC(C)(C)C1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@@H](NC(=O)OC(C)(C)C)c1ccc2ccc(/C=C/C3(C(=O)O)CCOC(C)(C)C3)cc2n1.Cc1cccc(N)c1C(=O)OC(=O)c1c(C)cccc1[N+](=O)[O-].

What is the InChIKey of 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

The InChIKey is IOEARAATXOLSAY-ITOHIICYSA-N. The full InChI is InChI=1S/C41H56Cl3N5O9.C26H34N2O5.C16H14N2O5.C15H24Cl3N3O5/c1-24(2)32(33(50)45-26(4)34(51)49-19-10-11-30(48-49)35(52)55-23-41(42,43)44)57-36(53)40(18-20-56-39(8,9)22-40)17-16-27-12-13-28-14-15-29(47-31(28)21-27)25(3)46-37(54)58-38(5,6)7;1-17(27-23(31)33-24(2,3)4)20-10-9-19-8-7-18(15-21(19)28-20)11-12-26(22(29)30)13-14-32-25(5,6)16-26;1-9-5-3-7-11(17)13(9)15(19)23-16(20)14-10(2)6-4-8-12(14)18(21)22;1-8(2)11(22)12(23)19-9(3)13(24)21-6-4-5-10(20-21)14(25)26-7-15(16,17)18/h12-17,21,24-26,30,32,48H,10-11,18-20,22-23H2,1-9H3,(H,45,50)(H,46,54);7-12,15,17H,13-14,16H2,1-6H3,(H,27,31)(H,29,30);3-8H,17H2,1-2H3;8-11,20,22H,4-7H2,1-3H3,(H,19,23)/b17-16+;12-11+;;/t25-,26+,30+,32+,40?;17-,26?;;9-,10-,11-/m11.0/s1.

What are the key properties of 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?

2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 2070.88 g/mol, XLogP of 16.09, 26 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carboxylic acid;(2-methyl-6-nitrobenzoyl) 2-amino-6-methylbenzoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[2,2-dimethyl-4-[(E)-2-[2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinolin-7-yl]ethenyl]oxane-4-carbonyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 158756746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).