2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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

C49H63F3N6O10S — CID 144570820

About 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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

2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 144570820) has the molecular formula C49H63F3N6O10S and a molecular weight of 985.14 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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: 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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: 144570820
• Molecular Formula: C49H63F3N6O10S
• Molecular Weight: 985.14 g/mol
• Exact Mass: 984.43
• IUPAC Name: 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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)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(OCCCN6C7CCC78COCC68)cc45)O3)CN2C1=O
• InChI: InChI=1S/C49H63F3N6O10S/c1-29(2)25-67-44(62)54-35-11-8-6-4-5-7-10-30-23-48(30,43(61)56-69(63,64)45(3)18-19-45)55-41(59)36-24-46(27-58(36)42(35)60)16-14-32-33-22-31(12-13-34(33)53-40(39(32)68-46)49(50,51)52)66-21-9-20-57-37-15-17-47(37)28-65-26-38(47)57/h7,10,12-13,22,29-30,35-38H,4-6,8-9,11,14-21,23-28H2,1-3H3,(H,54,62)(H,55,59)(H,56,61)/b10-7-/t30-,35+,36+,37?,38?,46-,47?,48-/m1/s1
• InChIKey: FBPVWVASZYKZFU-VFMWMSAOSA-N
• XLogP: 5.69
• TPSA: 194.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.14
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 144570820) is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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)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(OCCCN6C7CCC78COCC68)cc45)O3)CN2C1=O.

What is the InChIKey of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 FBPVWVASZYKZFU-VFMWMSAOSA-N. The full InChI is InChI=1S/C49H63F3N6O10S/c1-29(2)25-67-44(62)54-35-11-8-6-4-5-7-10-30-23-48(30,43(61)56-69(63,64)45(3)18-19-45)55-41(59)36-24-46(27-58(36)42(35)60)16-14-32-33-22-31(12-13-34(33)53-40(39(32)68-46)49(50,51)52)66-21-9-20-57-37-15-17-47(37)28-65-26-38(47)57/h7,10,12-13,22,29-30,35-38H,4-6,8-9,11,14-21,23-28H2,1-3H3,(H,54,62)(H,55,59)(H,56,61)/b10-7-/t30-,35+,36+,37?,38?,46-,47?,48-/m1/s1.

What are the key properties of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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?

2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 985.14 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-9-[3-(8-oxa-5-azatricyclo[4.3.0.01,4]nonan-5-yl)propoxy]-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 144570820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).