2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C44H52FN5O8S — CID 90059778

About 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 90059778) has the molecular formula C44H52FN5O8S and a molecular weight of 829.99 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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: 90059778
• Molecular Formula: C44H52FN5O8S
• Molecular Weight: 829.99 g/mol
• Exact Mass: 829.35
• IUPAC Name: 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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(-c5cccc(F)c5)nc5ccccc45)O3)CN2C1=O
• InChI: InChI=1S/C44H52FN5O8S/c1-27(2)25-57-41(54)47-34-17-8-6-4-5-7-13-29-23-44(29,40(53)49-59(55,56)42(3)20-21-42)48-38(51)35-24-43(26-50(35)39(34)52)19-18-32-31-15-9-10-16-33(31)46-36(37(32)58-43)28-12-11-14-30(45)22-28/h7,9-16,22,27,29,34-35H,4-6,8,17-21,23-26H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b13-7-/t29-,34+,35+,43-,44-/m1/s1
• InChIKey: AYPPSPHWETZPEL-WSMXEJGYSA-N
• XLogP: 5.85
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.99
LogP ≤ 5	5.85
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 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 90059778) is 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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(-c5cccc(F)c5)nc5ccccc45)O3)CN2C1=O.

What is the InChIKey of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 AYPPSPHWETZPEL-WSMXEJGYSA-N. The full InChI is InChI=1S/C44H52FN5O8S/c1-27(2)25-57-41(54)47-34-17-8-6-4-5-7-13-29-23-44(29,40(53)49-59(55,56)42(3)20-21-42)48-38(51)35-24-43(26-50(35)39(34)52)19-18-32-31-15-9-10-16-33(31)46-36(37(32)58-43)28-12-11-14-30(45)22-28/h7,9-16,22,27,29,34-35H,4-6,8,17-21,23-26H2,1-3H3,(H,47,54)(H,48,51)(H,49,53)/b13-7-/t29-,34+,35+,43-,44-/m1/s1.

What are the key properties of 2-methylpropyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 829.99 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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)-5-(3-fluorophenyl)-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 90059778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).