tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C43H57F4N5O9S — CID 162593561

About tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 162593561) has the molecular formula C43H57F4N5O9S and a molecular weight of 896.01 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 162593561
• Molecular Formula: C43H57F4N5O9S
• Molecular Weight: 896.01 g/mol
• Exact Mass: 895.38
• IUPAC Name: tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: CCCCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]3(C[C@H]1C(=O)N2)CC(F)(CC)c1c(c(C(F)(F)F)nc2ccc(OC)cc12)O3
• InChI: InChI=1S/C43H57F4N5O9S/c1-7-9-15-20-62(57,58)51-37(55)42-22-26(42)16-13-11-10-12-14-17-30(49-38(56)61-39(3,4)5)36(54)52-25-40(23-31(52)35(53)50-42)24-41(44,8-2)32-28-21-27(59-6)18-19-29(28)48-34(33(32)60-40)43(45,46)47/h13,16,18-19,21,26,30-31H,7-12,14-15,17,20,22-25H2,1-6H3,(H,49,56)(H,50,53)(H,51,55)/b16-13-/t26-,30+,31+,40+,41?,42-/m1/s1
• InChIKey: UCMQKBIFCWKGAA-WWEDJPGKSA-N
• XLogP: 6.88
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.01
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 162593561) is tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is CCCCCS(=O)(=O)NC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@]3(C[C@H]1C(=O)N2)CC(F)(CC)c1c(c(C(F)(F)F)nc2ccc(OC)cc12)O3.

What is the InChIKey of tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is UCMQKBIFCWKGAA-WWEDJPGKSA-N. The full InChI is InChI=1S/C43H57F4N5O9S/c1-7-9-15-20-62(57,58)51-37(55)42-22-26(42)16-13-11-10-12-14-17-30(49-38(56)61-39(3,4)5)36(54)52-25-40(23-31(52)35(53)50-42)24-41(44,8-2)32-28-21-27(59-6)18-19-29(28)48-34(33(32)60-40)43(45,46)47/h13,16,18-19,21,26,30-31H,7-12,14-15,17,20,22-25H2,1-6H3,(H,49,56)(H,50,53)(H,51,55)/b16-13-/t26-,30+,31+,40+,41?,42-/m1/s1.

What are the key properties of tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate has a molecular weight of 896.01 g/mol, XLogP of 6.88, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3S,4'R,6'S,7'Z,14'S)-1-ethyl-1-fluoro-9-methoxy-2',15'-dioxo-4'-(pentylsulfonylcarbamoyl)-5-(trifluoromethyl)spiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is sourced from PubChem (CID 162593561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).