methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride

C80H98BrF3N8O21S3 — CID 158426859

About methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride

methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride (PubChem CID 158426859) has the molecular formula C80H98BrF3N8O21S3 and a molecular weight of 1740.80 g/mol. Its IUPAC name is methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride.

Molecular Properties

• Compound Name: methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
• PubChem CID: 158426859
• Molecular Formula: C80H98BrF3N8O21S3
• Molecular Weight: 1740.80 g/mol
• Exact Mass: 1738.51
• IUPAC Name: methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride
• SMILES: COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OS(=O)(=O)c3ccc(Br)cc3)C[C@H]1C(=O)N2.COC(=O)c1cc(=O)c2cccc(SC)c2[nH]1.COC(=O)c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)OC)CC4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.F.FF
• InChI: InChI=1S/C37H46N4O9S.C31H40BrN3O9S.C12H11NO3S.F2.FH/c1-47-34(44)27-19-29(25-15-11-17-30(51-3)31(25)38-27)49-24-18-28-32(42)40-37(35(45)48-2)20-22(37)12-7-5-4-6-8-16-26(33(43)41(28)21-24)39-36(46)50-23-13-9-10-14-23;1-42-29(38)31-18-20(31)9-5-3-2-4-6-12-25(33-30(39)43-22-10-7-8-11-22)28(37)35-19-23(17-26(35)27(36)34-31)44-45(40,41)24-15-13-21(32)14-16-24;1-16-12(15)8-6-9(14)7-4-3-5-10(17-2)11(7)13-8;1-2;/h7,11-12,15,17,19,22-24,26,28H,4-6,8-10,13-14,16,18,20-21H2,1-3H3,(H,39,46)(H,40,42);5,9,13-16,20,22-23,25-26H,2-4,6-8,10-12,17-19H2,1H3,(H,33,39)(H,34,36);3-6H,1-2H3,(H,13,14);;1H/b12-7-;9-5-;;;/t22?,24-,26+,28+,37-;20?,23-,25+,26+,31-;;;/m11.../s1
• InChIKey: HBDRLTIRXNYFFZ-BZJBNUKXSA-N
• XLogP: 11.46
• TPSA: 379.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.80
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?

The IUPAC name of methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride (CID 158426859) is methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride.

What is the SMILES notation for methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?

The canonical SMILES for methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride is COC(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OS(=O)(=O)c3ccc(Br)cc3)C[C@H]1C(=O)N2.COC(=O)c1cc(=O)c2cccc(SC)c2[nH]1.COC(=O)c1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)OC)CC4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)c2cccc(SC)c2n1.F.FF.

What is the InChIKey of methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?

The InChIKey is HBDRLTIRXNYFFZ-BZJBNUKXSA-N. The full InChI is InChI=1S/C37H46N4O9S.C31H40BrN3O9S.C12H11NO3S.F2.FH/c1-47-34(44)27-19-29(25-15-11-17-30(51-3)31(25)38-27)49-24-18-28-32(42)40-37(35(45)48-2)20-22(37)12-7-5-4-6-8-16-26(33(43)41(28)21-24)39-36(46)50-23-13-9-10-14-23;1-42-29(38)31-18-20(31)9-5-3-2-4-6-12-25(33-30(39)43-22-10-7-8-11-22)28(37)35-19-23(17-26(35)27(36)34-31)44-45(40,41)24-15-13-21(32)14-16-24;1-16-12(15)8-6-9(14)7-4-3-5-10(17-2)11(7)13-8;1-2;/h7,11-12,15,17,19,22-24,26,28H,4-6,8-10,13-14,16,18,20-21H2,1-3H3,(H,39,46)(H,40,42);5,9,13-16,20,22-23,25-26H,2-4,6-8,10-12,17-19H2,1H3,(H,33,39)(H,34,36);3-6H,1-2H3,(H,13,14);;1H/b12-7-;9-5-;;;/t22?,24-,26+,28+,37-;20?,23-,25+,26+,31-;;;/m11.../s1.

What are the key properties of methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride?

methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride has a molecular weight of 1740.80 g/mol, XLogP of 11.46, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,7Z,14S,18R)-18-(4-bromophenyl)sulfonyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl (1S,4R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-methoxycarbonyl-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methyl 8-methylsulfanyl-4-oxo-1H-quinoline-2-carboxylate;molecular fluorine;hydrofluoride is sourced from PubChem (CID 158426859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).