tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate

C40H55N5O9S — CID 144570824

About tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate

tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate (PubChem CID 144570824) has the molecular formula C40H55N5O9S and a molecular weight of 781.97 g/mol. Its IUPAC name is tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate
• PubChem CID: 144570824
• Molecular Formula: C40H55N5O9S
• Molecular Weight: 781.97 g/mol
• Exact Mass: 781.37
• IUPAC Name: tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate
• SMILES: COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C40H55N5O9S/c1-24-32-27(28-20-26(52-6)14-15-29(28)41-24)16-17-39(53-32)22-31-33(46)43-40(35(48)44-55(50,51)38(5)18-19-38)21-25(40)12-10-8-7-9-11-13-30(34(47)45(31)23-39)42-36(49)54-37(2,3)4/h14-15,20,25,30-31H,7-13,16-19,21-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/t25-,30+,31+,39-,40-/m1/s1
• InChIKey: OWAQNVHSKAZQED-PFLLDCJFSA-N
• XLogP: 4.73
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.97
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate?

The IUPAC name of tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate (CID 144570824) is tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate is COc1ccc2nc(C)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4CCCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate?

The InChIKey is OWAQNVHSKAZQED-PFLLDCJFSA-N. The full InChI is InChI=1S/C40H55N5O9S/c1-24-32-27(28-20-26(52-6)14-15-29(28)41-24)16-17-39(53-32)22-31-33(46)43-40(35(48)44-55(50,51)38(5)18-19-38)21-25(40)12-10-8-7-9-11-13-30(34(47)45(31)23-39)42-36(49)54-37(2,3)4/h14-15,20,25,30-31H,7-13,16-19,21-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/t25-,30+,31+,39-,40-/m1/s1.

What are the key properties of tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate?

tert-butyl N-[(1'S,3R,4'R,6'R,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate has a molecular weight of 781.97 g/mol, XLogP of 4.73, 5 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,14'S)-9-methoxy-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]nonadecane]-14'-yl]carbamate is sourced from PubChem (CID 144570824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).