tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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

C40H53N5O8S — CID 144570618

About tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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,7'Z)-5,9-dimethyl-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 144570618) has the molecular formula C40H53N5O8S and a molecular weight of 763.96 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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,7'Z)-5,9-dimethyl-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: 144570618
• Molecular Formula: C40H53N5O8S
• Molecular Weight: 763.96 g/mol
• Exact Mass: 763.36
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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: Cc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C40H53N5O8S/c1-24-14-15-29-28(20-24)27-16-17-39(52-32(27)25(2)41-29)22-31-33(46)43-40(35(48)44-54(50,51)38(6)18-19-38)21-26(40)12-10-8-7-9-11-13-30(34(47)45(31)23-39)42-36(49)53-37(3,4)5/h10,12,14-15,20,26,30-31H,7-9,11,13,16-19,21-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b12-10-/t26?,30?,31-,39+,40+/m0/s1
• InChIKey: GTVDBKGRPWAJPU-UWPHVKDQSA-N
• XLogP: 4.80
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	763.96
LogP ≤ 5	4.80
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 tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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,7'Z)-5,9-dimethyl-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 144570618) is tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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,7'Z)-5,9-dimethyl-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,7'Z)-5,9-dimethyl-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 Cc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C\CCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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 GTVDBKGRPWAJPU-UWPHVKDQSA-N. The full InChI is InChI=1S/C40H53N5O8S/c1-24-14-15-29-28(20-24)27-16-17-39(52-32(27)25(2)41-29)22-31-33(46)43-40(35(48)44-54(50,51)38(6)18-19-38)21-26(40)12-10-8-7-9-11-13-30(34(47)45(31)23-39)42-36(49)53-37(3,4)5/h10,12,14-15,20,26,30-31H,7-9,11,13,16-19,21-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b12-10-/t26?,30?,31-,39+,40+/m0/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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,7'Z)-5,9-dimethyl-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 763.96 g/mol, XLogP of 4.80, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1'S,3R,4'R,7'Z)-5,9-dimethyl-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 144570618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).