[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C38H50FN5O9S — CID 159856387

About [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 159856387) has the molecular formula C38H50FN5O9S and a molecular weight of 771.91 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 159856387
• Molecular Formula: C38H50FN5O9S
• Molecular Weight: 771.91 g/mol
• Exact Mass: 771.33
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C(C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)NCC2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1
• InChI: InChI=1S/C38H50FN5O9S/c39-31-14-8-10-26-21-43(23-30(26)31)37(49)53-29-18-32-34(46)41-38(36(48)42-54(50,51)40-20-24-15-16-24)19-27(38)11-5-3-1-2-4-9-25(35(47)44(32)22-29)17-33(45)52-28-12-6-7-13-28/h5,8,10-11,14,24-25,27-29,32,40H,1-4,6-7,9,12-13,15-23H2,(H,41,46)(H,42,48)/b11-5-/t25-,27-,29-,32+,38-/m1/s1
• InChIKey: NQOWXCIIDOPKJP-FGOIXYNBSA-N
• XLogP: 3.50
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.91
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 159856387) is [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C(C[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)NCC2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCCC1.

What is the InChIKey of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NQOWXCIIDOPKJP-FGOIXYNBSA-N. The full InChI is InChI=1S/C38H50FN5O9S/c39-31-14-8-10-26-21-43(23-30(26)31)37(49)53-29-18-32-34(46)41-38(36(48)42-54(50,51)40-20-24-15-16-24)19-27(38)11-5-3-1-2-4-9-25(35(47)44(32)22-29)17-33(45)52-28-12-6-7-13-28/h5,8,10-11,14,24-25,27-29,32,40H,1-4,6-7,9,12-13,15-23H2,(H,41,46)(H,42,48)/b11-5-/t25-,27-,29-,32+,38-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 771.91 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-14-(2-cyclopentyloxy-2-oxoethyl)-4-(cyclopropylmethylsulfamoylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 159856387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).