[(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate

C40H51F3N6O9S — CID 90060067

About [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate

[(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate (PubChem CID 90060067) has the molecular formula C40H51F3N6O9S and a molecular weight of 848.94 g/mol. Its IUPAC name is [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate.

Molecular Properties

• Compound Name: [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate
• PubChem CID: 90060067
• Molecular Formula: C40H51F3N6O9S
• Molecular Weight: 848.94 g/mol
• Exact Mass: 848.34
• IUPAC Name: [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2n1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C40H51F3N6O9S/c1-22(2)23(3)57-36(53)45-27-12-10-8-6-7-9-11-24-19-39(24,35(52)48-59(54,55)37(4)17-18-37)47-33(50)28-20-38(21-49(28)34(27)51)16-15-25-30-26(13-14-29(46-30)56-5)44-32(31(25)58-38)40(41,42)43/h9,11,13-14,22-24,27-28H,6-8,10,12,15-21H2,1-5H3,(H,45,53)(H,47,50)(H,48,52)/b11-9-/t23-,24+,27-,28-,38+,39+/m0/s1
• InChIKey: FRTNQPZKISGDKC-XKXJTRHHSA-N
• XLogP: 4.85
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.94
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

The IUPAC name of [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate (CID 90060067) is [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate.

What is the SMILES notation for [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

The canonical SMILES for [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate is COc1ccc2nc(C(F)(F)F)c3c(c2n1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)O[C@@H](C)C(C)C)C(=O)N2C1)O3.

What is the InChIKey of [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

The InChIKey is FRTNQPZKISGDKC-XKXJTRHHSA-N. The full InChI is InChI=1S/C40H51F3N6O9S/c1-22(2)23(3)57-36(53)45-27-12-10-8-6-7-9-11-24-19-39(24,35(52)48-59(54,55)37(4)17-18-37)47-33(50)28-20-38(21-49(28)34(27)51)16-15-25-30-26(13-14-29(46-30)56-5)44-32(31(25)58-38)40(41,42)43/h9,11,13-14,22-24,27-28H,6-8,10,12,15-21H2,1-5H3,(H,45,53)(H,47,50)(H,48,52)/b11-9-/t23-,24+,27-,28-,38+,39+/m0/s1.

What are the key properties of [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate?

[(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate has a molecular weight of 848.94 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-methylbutan-2-yl] N-[(1S,4R,6S,7Z,14S,18R)-2'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-6'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,8'-9,10-dihydropyrano[2,3-c][1,5]naphthyridine]-14-yl]carbamate is sourced from PubChem (CID 90060067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).