2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate

C40H48F3N5O9S — CID 132563606

About 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate

2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate (PubChem CID 132563606) has the molecular formula C40H48F3N5O9S and a molecular weight of 831.91 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate
• PubChem CID: 132563606
• Molecular Formula: C40H48F3N5O9S
• Molecular Weight: 831.91 g/mol
• Exact Mass: 831.31
• IUPAC Name: 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2c1)C=C[C@@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C/CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C40H48F3N5O9S/c1-23(2)21-56-36(52)45-29-11-9-7-5-6-8-10-24-19-39(24,35(51)47-58(53,54)37(3)16-17-37)46-33(49)30-20-38(22-48(30)34(29)50)15-14-26-27-18-25(55-4)12-13-28(27)44-32(31(26)57-38)40(41,42)43/h8,10,12-15,18,23-24,29-30H,5-7,9,11,16-17,19-22H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-8+/t24?,29-,30-,38-,39+/m0/s1
• InChIKey: KWFPHAJXEWBTHF-VQJURPEKSA-N
• XLogP: 5.15
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.91
LogP ≤ 5	5.15
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 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate (CID 132563606) is 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate is COc1ccc2nc(C(F)(F)F)c3c(c2c1)C=C[C@@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C/CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1)O3.

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

The InChIKey is KWFPHAJXEWBTHF-VQJURPEKSA-N. The full InChI is InChI=1S/C40H48F3N5O9S/c1-23(2)21-56-36(52)45-29-11-9-7-5-6-8-10-24-19-39(24,35(51)47-58(53,54)37(3)16-17-37)46-33(49)30-20-38(22-48(30)34(29)50)15-14-26-27-18-25(55-4)12-13-28(27)44-32(31(26)57-38)40(41,42)43/h8,10,12-15,18,23-24,29-30H,5-7,9,11,16-17,19-22H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b10-8+/t24?,29-,30-,38-,39+/m0/s1.

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

2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate has a molecular weight of 831.91 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S,4R,7E,14S,18R)-9'-methoxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-5'-(trifluoromethyl)spiro[3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-18,3'-pyrano[2,3-c]quinoline]-14-yl]carbamate is sourced from PubChem (CID 132563606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).