cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C45H51FN6O10S — CID 123368552

About cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 123368552) has the molecular formula C45H51FN6O10S and a molecular weight of 887.00 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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: cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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: 123368552
• Molecular Formula: C45H51FN6O10S
• Molecular Weight: 887.00 g/mol
• Exact Mass: 886.34
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)cc1
• InChI: InChI=1S/C45H51FN6O10S/c1-44(20-21-44)63(57,58)51-42(55)45-24-27(45)10-6-4-3-5-7-13-33(47-43(56)61-30-11-8-9-12-30)41(54)52-25-31(23-34(52)39(53)50-45)60-40-37-36(32-22-28(46)16-19-35(32)62-37)48-38(49-40)26-14-17-29(59-2)18-15-26/h6,10,14-19,22,27,30-31,33-34H,3-5,7-9,11-13,20-21,23-25H2,1-2H3,(H,47,56)(H,50,53)(H,51,55)/t27-,31-,33+,34+,45-/m1/s1
• InChIKey: GVJJBTQLSUZFPC-YJHKLCBGSA-N
• XLogP: 5.97
• TPSA: 208.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.00
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 123368552) is cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5C=CCCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)cc1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 GVJJBTQLSUZFPC-YJHKLCBGSA-N. The full InChI is InChI=1S/C45H51FN6O10S/c1-44(20-21-44)63(57,58)51-42(55)45-24-27(45)10-6-4-3-5-7-13-33(47-43(56)61-30-11-8-9-12-30)41(54)52-25-31(23-34(52)39(53)50-45)60-40-37-36(32-22-28(46)16-19-35(32)62-37)48-38(49-40)26-14-17-29(59-2)18-15-26/h6,10,14-19,22,27,30-31,33-34H,3-5,7-9,11-13,20-21,23-25H2,1-2H3,(H,47,56)(H,50,53)(H,51,55)/t27-,31-,33+,34+,45-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 887.00 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,14S,18R)-18-[[8-fluoro-2-(4-methoxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-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 123368552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).