[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid

C48H65N5O9S — CID 135340555

About [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid (PubChem CID 135340555) has the molecular formula C48H65N5O9S and a molecular weight of 888.14 g/mol. Its IUPAC name is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid
• PubChem CID: 135340555
• Molecular Formula: C48H65N5O9S
• Molecular Weight: 888.14 g/mol
• Exact Mass: 887.45
• IUPAC Name: [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid
• SMILES: COc1ccc2c3c(c(C4CC4)nc2c1)O[C@]1(CC3)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C(=O)O)[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)C(=O)N2C1
• InChI: InChI=1S/C48H65N5O9S/c1-28(2)33-17-13-29(3)23-38(33)53(45(57)58)37-12-10-8-6-7-9-11-31-25-48(31,44(56)51-63(59,60)46(4)21-22-46)50-42(54)39-26-47(27-52(39)43(37)55)20-19-35-34-18-16-32(61-5)24-36(34)49-40(30-14-15-30)41(35)62-47/h9,11,16,18,24,28-31,33,37-39H,6-8,10,12-15,17,19-23,25-27H2,1-5H3,(H,50,54)(H,51,56)(H,57,58)/b11-9-/t29-,31+,33+,37-,38-,39-,47+,48+/m0/s1
• InChIKey: OHQXQTZBUOAMAY-XGOWXYACSA-N
• XLogP: 6.99
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.14
LogP ≤ 5	6.99
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-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?

The IUPAC name of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid (CID 135340555) is [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid.

What is the SMILES notation for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?

The canonical SMILES for [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid is COc1ccc2c3c(c(C4CC4)nc2c1)O[C@]1(CC3)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](N(C(=O)O)[C@H]3C[C@@H](C)CC[C@@H]3C(C)C)C(=O)N2C1.

What is the InChIKey of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?

The InChIKey is OHQXQTZBUOAMAY-XGOWXYACSA-N. The full InChI is InChI=1S/C48H65N5O9S/c1-28(2)33-17-13-29(3)23-38(33)53(45(57)58)37-12-10-8-6-7-9-11-31-25-48(31,44(56)51-63(59,60)46(4)21-22-46)50-42(54)39-26-47(27-52(39)43(37)55)20-19-35-34-18-16-32(61-5)24-36(34)49-40(30-14-15-30)41(35)62-47/h9,11,16,18,24,28-31,33,37-39H,6-8,10,12-15,17,19-23,25-27H2,1-5H3,(H,50,54)(H,51,56)(H,57,58)/b11-9-/t29-,31+,33+,37-,38-,39-,47+,48+/m0/s1.

What are the key properties of [(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid?

[(1'S,3R,4'R,6'S,7'Z,14'S)-5-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid has a molecular weight of 888.14 g/mol, XLogP of 6.99, 8 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-cyclopropyl-8-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]-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]carbamic acid is sourced from PubChem (CID 135340555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).