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

C48H56FN5O9S — CID 58192060

About cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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 58192060) has the molecular formula C48H56FN5O9S and a molecular weight of 898.07 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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: 58192060
• Molecular Formula: C48H56FN5O9S
• Molecular Weight: 898.07 g/mol
• Exact Mass: 897.38
• IUPAC Name: cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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: CC(C)c1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)cc1
• InChI: InChI=1S/C48H56FN5O9S/c1-28(2)29-15-17-30(18-16-29)37-25-40(42-41(50-37)35-23-32(49)19-20-39(35)63-42)61-34-24-38-43(55)52-48(45(57)53-64(59,60)47(3)21-22-47)26-31(48)11-7-5-4-6-8-14-36(44(56)54(38)27-34)51-46(58)62-33-12-9-10-13-33/h7,11,15-20,23,25,28,31,33-34,36,38H,4-6,8-10,12-14,21-22,24,26-27H2,1-3H3,(H,51,58)(H,52,55)(H,53,57)/b11-7-/t31-,34+,36-,38-,48+/m0/s1
• InChIKey: HAWBOLDTUGWYEO-SFGLMSASSA-N
• XLogP: 7.69
• TPSA: 186.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.07
LogP ≤ 5	7.69
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 cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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 58192060) is cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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 CC(C)c1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)c3oc4ccc(F)cc4c3n2)cc1.

What is the InChIKey of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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 HAWBOLDTUGWYEO-SFGLMSASSA-N. The full InChI is InChI=1S/C48H56FN5O9S/c1-28(2)29-15-17-30(18-16-29)37-25-40(42-41(50-37)35-23-32(49)19-20-39(35)63-42)61-34-24-38-43(55)52-48(45(57)53-64(59,60)47(3)21-22-47)26-31(48)11-7-5-4-6-8-14-36(44(56)54(38)27-34)51-46(58)62-33-12-9-10-13-33/h7,11,15-20,23,25,28,31,33-34,36,38H,4-6,8-10,12-14,21-22,24,26-27H2,1-3H3,(H,51,58)(H,52,55)(H,53,57)/b11-7-/t31-,34+,36-,38-,48+/m0/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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 898.07 g/mol, XLogP of 7.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6R,7Z,14S,18R)-18-[[8-fluoro-2-(4-propan-2-ylphenyl)-[1]benzofuro[3,2-b]pyridin-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 58192060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).