pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H49F3N6O9S — CID 164822338

About pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 164822338) has the molecular formula C38H49F3N6O9S and a molecular weight of 822.90 g/mol. Its IUPAC name is pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 164822338
• Molecular Formula: C38H49F3N6O9S
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.32
• IUPAC Name: pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCC(CC)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(F)(F)F)CN2C1=O
• InChI: InChI=1S/C38H49F3N6O9S/c1-5-23(6-2)56-35(51)44-27-13-11-9-7-8-10-12-22-20-37(22,34(50)46-57(52,53)36(3)16-17-36)45-31(48)29-19-25(21-47(29)33(27)49)55-32-30(38(39,40)41)42-26-15-14-24(54-4)18-28(26)43-32/h10,12,14-15,18,22-23,25,27,29H,5-9,11,13,16-17,19-21H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b12-10-/t22-,25-,27+,29+,37-/m1/s1
• InChIKey: FMCRPVXIOGRNIG-FFQOAOMDSA-N
• XLogP: 4.68
• TPSA: 195.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	4.68
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 pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 164822338) is pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCC(CC)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C(F)(F)F)CN2C1=O.

What is the InChIKey of pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is FMCRPVXIOGRNIG-FFQOAOMDSA-N. The full InChI is InChI=1S/C38H49F3N6O9S/c1-5-23(6-2)56-35(51)44-27-13-11-9-7-8-10-12-22-20-37(22,34(50)46-57(52,53)36(3)16-17-36)45-31(48)29-19-25(21-47(29)33(27)49)55-32-30(38(39,40)41)42-26-15-14-24(54-4)18-28(26)43-32/h10,12,14-15,18,22-23,25,27,29H,5-9,11,13,16-17,19-21H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)/b12-10-/t22-,25-,27+,29+,37-/m1/s1.

What are the key properties of pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 822.90 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 164822338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).