tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate

C50H67F3N6O11S — CID 152963428

About tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 152963428) has the molecular formula C50H67F3N6O11S and a molecular weight of 1017.18 g/mol. Its IUPAC name is tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 152963428
• Molecular Formula: C50H67F3N6O11S
• Molecular Weight: 1017.18 g/mol
• Exact Mass: 1016.45
• IUPAC Name: tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: CC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCC6CCN(C(=O)OC(C)(C)C)CC6)cc45)O3)CN2C1=O
• InChI: InChI=1S/C50H67F3N6O11S/c1-30(2)27-68-44(63)55-37-13-11-9-7-8-10-12-32-25-49(32,43(62)57-71(65,66)47(6)20-21-47)56-41(60)38-26-48(29-59(38)42(37)61)19-16-34-35-24-33(14-15-36(35)54-40(39(34)69-48)50(51,52)53)67-28-31-17-22-58(23-18-31)45(64)70-46(3,4)5/h10,12,14-15,24,30-32,37-38H,7-9,11,13,16-23,25-29H2,1-6H3,(H,55,63)(H,56,60)(H,57,62)/b12-10-/t32-,37+,38+,48-,49-/m1/s1
• InChIKey: URAQRXZEFYGBKD-JJJDIPMVSA-N
• XLogP: 7.09
• TPSA: 211.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.18
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate (CID 152963428) is tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate is CC(C)COC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@]3(CCc4c(c(C(F)(F)F)nc5ccc(OCC6CCN(C(=O)OC(C)(C)C)CC6)cc45)O3)CN2C1=O.

What is the InChIKey of tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is URAQRXZEFYGBKD-JJJDIPMVSA-N. The full InChI is InChI=1S/C50H67F3N6O11S/c1-30(2)27-68-44(63)55-37-13-11-9-7-8-10-12-32-25-49(32,43(62)57-71(65,66)47(6)20-21-47)56-41(60)38-26-48(29-59(38)42(37)61)19-16-34-35-24-33(14-15-36(35)54-40(39(34)69-48)50(51,52)53)67-28-31-17-22-58(23-18-31)45(64)70-46(3,4)5/h10,12,14-15,24,30-32,37-38H,7-9,11,13,16-23,25-29H2,1-6H3,(H,55,63)(H,56,60)(H,57,62)/b12-10-/t32-,37+,38+,48-,49-/m1/s1.

What are the key properties of tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1017.18 g/mol, XLogP of 7.09, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-14'-(2-methylpropoxycarbonylamino)-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-9-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 152963428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).