(3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

C107H114F4N16O25S3 — CID 157224100

About (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate

(3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (PubChem CID 157224100) has the molecular formula C107H114F4N16O25S3 and a molecular weight of 2196.37 g/mol. Its IUPAC name is (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

Molecular Properties

• Compound Name: (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• PubChem CID: 157224100
• Molecular Formula: C107H114F4N16O25S3
• Molecular Weight: 2196.37 g/mol
• Exact Mass: 2194.72
• IUPAC Name: (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(=O)(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(=O)(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CNC)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(=O)(=O)N(C)C)O3
• InChI: InChI=1S/C31H33FN4O7S.C29H28FN3O5.C24H27FN4O7S.C23H26FN5O6S/c1-5-41-31(38)25-29(42-19-21-9-7-6-8-10-21)26-27-28(22(16-33-26)15-20-11-13-23(32)14-12-20)43-24(18-36(27)30(25)37)17-35(4)44(39,40)34(2)3;1-3-36-29(35)23-27(37-17-19-7-5-4-6-8-19)24-25-26(38-22(15-31-2)16-33(25)28(23)34)20(14-32-24)13-18-9-11-21(30)12-10-18;1-5-35-24(32)18-21(30)19-20-22(15(11-26-19)10-14-6-8-16(25)9-7-14)36-17(13-29(20)23(18)31)12-28(4)37(33,34)27(2)3;1-25-22(31)17-20(30)18-19-21(14(10-26-18)9-13-5-7-15(24)8-6-13)35-16(12-29(19)23(17)32)11-28(4)36(33,34)27(2)3/h6-14,16,24H,5,15,17-19H2,1-4H3;4-12,14,22,31H,3,13,15-17H2,1-2H3;6-9,11,17,30H,5,10,12-13H2,1-4H3;5-8,10,16,30H,9,11-12H2,1-4H3,(H,25,31)/t24-;22-;17-;16-/m1111/s1
• InChIKey: ATILFTBDAYRMJI-KQIOIWPWSA-N
• XLogP: 9.44
• TPSA: 477.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 35
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.37
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The IUPAC name of (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate (CID 157224100) is (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate.

What is the SMILES notation for (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The canonical SMILES for (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(=O)(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(=O)(=O)N(C)C)O3.CCOC(=O)c1c(OCc2ccccc2)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CNC)O3.CNC(=O)c1c(O)c2ncc(Cc3ccc(F)cc3)c3c2n(c1=O)C[C@@H](CN(C)S(=O)(=O)N(C)C)O3.

What is the InChIKey of (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

The InChIKey is ATILFTBDAYRMJI-KQIOIWPWSA-N. The full InChI is InChI=1S/C31H33FN4O7S.C29H28FN3O5.C24H27FN4O7S.C23H26FN5O6S/c1-5-41-31(38)25-29(42-19-21-9-7-6-8-10-21)26-27-28(22(16-33-26)15-20-11-13-23(32)14-12-20)43-24(18-36(27)30(25)37)17-35(4)44(39,40)34(2)3;1-3-36-29(35)23-27(37-17-19-7-5-4-6-8-19)24-25-26(38-22(15-31-2)16-33(25)28(23)34)20(14-32-24)13-18-9-11-21(30)12-10-18;1-5-35-24(32)18-21(30)19-20-22(15(11-26-19)10-14-6-8-16(25)9-7-14)36-17(13-29(20)23(18)31)12-28(4)37(33,34)27(2)3;1-25-22(31)17-20(30)18-19-21(14(10-26-18)9-13-5-7-15(24)8-6-13)35-16(12-29(19)23(17)32)11-28(4)36(33,34)27(2)3/h6-14,16,24H,5,15,17-19H2,1-4H3;4-12,14,22,31H,3,13,15-17H2,1-2H3;6-9,11,17,30H,5,10,12-13H2,1-4H3;5-8,10,16,30H,9,11-12H2,1-4H3,(H,25,31)/t24-;22-;17-;16-/m1111/s1.

What are the key properties of (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate?

(3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate has a molecular weight of 2196.37 g/mol, XLogP of 9.44, 35 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-N-methyl-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxamide;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-10-hydroxy-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3S)-3-[[dimethylsulfamoyl(methyl)amino]methyl]-6-[(4-fluorophenyl)methyl]-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate;ethyl (3R)-6-[(4-fluorophenyl)methyl]-3-(methylaminomethyl)-12-oxo-10-phenylmethoxy-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate is sourced from PubChem (CID 157224100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).