[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid

C44H57N5O9S — CID 135340648

About [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid (PubChem CID 135340648) has the molecular formula C44H57N5O9S and a molecular weight of 832.03 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid
• PubChem CID: 135340648
• Molecular Formula: C44H57N5O9S
• Molecular Weight: 832.03 g/mol
• Exact Mass: 831.39
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid
• SMILES: COc1ccc2nc(C3CCC3)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N(C(=O)O)C4CCCC4)C(=O)N2C1)O3
• InChI: InChI=1S/C44H57N5O9S/c1-42(21-22-42)59(55,56)47-40(52)44-24-28(44)13-6-4-3-5-7-16-34(49(41(53)54)29-14-8-9-15-29)39(51)48-26-43(25-35(48)38(50)46-44)20-19-31-32-23-30(57-2)17-18-33(32)45-36(37(31)58-43)27-11-10-12-27/h6,13,17-18,23,27-29,34-35H,3-5,7-12,14-16,19-22,24-26H2,1-2H3,(H,46,50)(H,47,52)(H,53,54)/b13-6-/t28-,34+,35+,43-,44-/m1/s1
• InChIKey: QQBSDRNZSJQDMY-ULUHXNGZSA-N
• XLogP: 5.86
• TPSA: 184.54 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	832.03
LogP ≤ 5	5.86
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 [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid (CID 135340648) is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid is COc1ccc2nc(C3CCC3)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](N(C(=O)O)C4CCCC4)C(=O)N2C1)O3.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid?

The InChIKey is QQBSDRNZSJQDMY-ULUHXNGZSA-N. The full InChI is InChI=1S/C44H57N5O9S/c1-42(21-22-42)59(55,56)47-40(52)44-24-28(44)13-6-4-3-5-7-16-34(49(41(53)54)29-14-8-9-15-29)39(51)48-26-43(25-35(48)38(50)46-44)20-19-31-32-23-30(57-2)17-18-33(32)45-36(37(31)58-43)27-11-10-12-27/h6,13,17-18,23,27-29,34-35H,3-5,7-12,14-16,19-22,24-26H2,1-2H3,(H,46,50)(H,47,52)(H,53,54)/b13-6-/t28-,34+,35+,43-,44-/m1/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid has a molecular weight of 832.03 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclobutyl-9-methoxy-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]-cyclopentylcarbamic acid is sourced from PubChem (CID 135340648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).