tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate

C42H55N5O9S — CID 73387287

About tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate

tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate (PubChem CID 73387287) has the molecular formula C42H55N5O9S and a molecular weight of 805.99 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate
• PubChem CID: 73387287
• Molecular Formula: C42H55N5O9S
• Molecular Weight: 805.99 g/mol
• Exact Mass: 805.37
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate
• 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](NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C42H55N5O9S/c1-39(2,3)56-38(51)44-30-12-10-8-6-7-9-11-26-22-42(26,37(50)46-57(52,53)40(4)19-20-40)45-35(48)32-23-41(24-47(32)36(30)49)18-17-29-28-16-15-27(54-5)21-31(28)43-33(25-13-14-25)34(29)55-41/h9,11,15-16,21,25-26,30,32H,6-8,10,12-14,17-20,22-24H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t26-,30-,32-,41+,42+/m0/s1
• InChIKey: PUKQHQNYSVLINB-SMIWPAMASA-N
• XLogP: 5.07
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.99
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate?

The IUPAC name of tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate (CID 73387287) is tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate.

What is the SMILES notation for tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate?

The canonical SMILES for tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate 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](NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate?

The InChIKey is PUKQHQNYSVLINB-SMIWPAMASA-N. The full InChI is InChI=1S/C42H55N5O9S/c1-39(2,3)56-38(51)44-30-12-10-8-6-7-9-11-26-22-42(26,37(50)46-57(52,53)40(4)19-20-40)45-35(48)32-23-41(24-47(32)36(30)49)18-17-29-28-16-15-27(54-5)21-31(28)43-33(25-13-14-25)34(29)55-41/h9,11,15-16,21,25-26,30,32H,6-8,10,12-14,17-20,22-24H2,1-5H3,(H,44,51)(H,45,48)(H,46,50)/b11-9-/t26-,30-,32-,41+,42+/m0/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate?

tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate has a molecular weight of 805.99 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3R,4'R,6'R,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]carbamate is sourced from PubChem (CID 73387287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).