tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane

C44H60N4O8S — CID 158223541

About tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane (PubChem CID 158223541) has the molecular formula C44H60N4O8S and a molecular weight of 805.05 g/mol. Its IUPAC name is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane.

Molecular Properties

• Compound Name: tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane
• PubChem CID: 158223541
• Molecular Formula: C44H60N4O8S
• Molecular Weight: 805.05 g/mol
• Exact Mass: 804.41
• IUPAC Name: tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane
• SMILES: C.Cc1nc2ccc(C3CC3)cc2c2c1O[C@]1(CC2)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](CC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C43H56N4O8S.CH4/c1-26-36-31(32-21-28(27-13-14-27)15-16-33(32)44-26)17-18-42(55-36)24-34-37(49)45-43(39(51)46-56(52,53)41(5)19-20-41)23-30(43)12-10-8-6-7-9-11-29(38(50)47(34)25-42)22-35(48)54-40(2,3)4;/h10,12,15-16,21,27,29-30,34H,6-9,11,13-14,17-20,22-25H2,1-5H3,(H,45,49)(H,46,51);1H4/b12-10-;/t29-,30-,34+,42-,43-;/m1./s1
• InChIKey: GDNMBKVJNZUILT-MGWHOUHBSA-N
• XLogP: 6.46
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.05
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
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 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane?

The IUPAC name of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane (CID 158223541) is tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane.

What is the SMILES notation for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane?

The canonical SMILES for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane is C.Cc1nc2ccc(C3CC3)cc2c2c1O[C@]1(CC2)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](CC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane?

The InChIKey is GDNMBKVJNZUILT-MGWHOUHBSA-N. The full InChI is InChI=1S/C43H56N4O8S.CH4/c1-26-36-31(32-21-28(27-13-14-27)15-16-33(32)44-26)17-18-42(55-36)24-34-37(49)45-43(39(51)46-56(52,53)41(5)19-20-41)23-30(43)12-10-8-6-7-9-11-29(38(50)47(34)25-42)22-35(48)54-40(2,3)4;/h10,12,15-16,21,27,29-30,34H,6-9,11,13-14,17-20,22-25H2,1-5H3,(H,45,49)(H,46,51);1H4/b12-10-;/t29-,30-,34+,42-,43-;/m1./s1.

What are the key properties of tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane?

tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane has a molecular weight of 805.05 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-cyclopropyl-5-methyl-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]acetate;methane is sourced from PubChem (CID 158223541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).