tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate

C39H48F3N5O8S — CID 73387929

About tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate

tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate (PubChem CID 73387929) has the molecular formula C39H48F3N5O8S and a molecular weight of 803.90 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate
• PubChem CID: 73387929
• Molecular Formula: C39H48F3N5O8S
• Molecular Weight: 803.90 g/mol
• Exact Mass: 803.32
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CCCCC/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)nc5ccccc45)O3)CN2C1=O
• InChI: InChI=1S/C39H48F3N5O8S/c1-35(2,3)55-34(51)44-27-15-9-7-5-6-8-12-23-20-38(23,33(50)46-56(52,53)36(4)18-19-36)45-31(48)28-21-37(22-47(28)32(27)49)17-16-25-24-13-10-11-14-26(24)43-30(29(25)54-37)39(40,41)42/h8,10-14,23,27-28H,5-7,9,15-22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b12-8-/t23-,27?,28-,37+,38+/m0/s1
• InChIKey: PVZNVYFVJKLSBA-FRZQIWKISA-N
• XLogP: 5.21
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.90
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate?

The IUPAC name of tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate (CID 73387929) is tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate is CC(C)(C)OC(=O)NC1CCCCC/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)nc5ccccc45)O3)CN2C1=O.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate?

The InChIKey is PVZNVYFVJKLSBA-FRZQIWKISA-N. The full InChI is InChI=1S/C39H48F3N5O8S/c1-35(2,3)55-34(51)44-27-15-9-7-5-6-8-12-23-20-38(23,33(50)46-56(52,53)36(4)18-19-36)45-31(48)28-21-37(22-47(28)32(27)49)17-16-25-24-13-10-11-14-26(24)43-30(29(25)54-37)39(40,41)42/h8,10-14,23,27-28H,5-7,9,15-22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b12-8-/t23-,27?,28-,37+,38+/m0/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate?

tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate has a molecular weight of 803.90 g/mol, XLogP of 5.21, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3R,4'R,6'R,7'Z)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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]-14'-yl]carbamate is sourced from PubChem (CID 73387929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).