[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C38H41FN8O9S — CID 88862234

About [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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 88862234) has the molecular formula C38H41FN8O9S and a molecular weight of 804.86 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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: 88862234
• Molecular Formula: C38H41FN8O9S
• Molecular Weight: 804.86 g/mol
• Exact Mass: 804.27
• IUPAC Name: [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2c(Nc3cnccn3)c(=O)c2=O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C38H41FN8O9S/c39-26-9-6-7-21-18-46(20-25(21)26)37(53)56-23-15-28-34(50)44-38(36(52)45-57(54,55)24-11-12-24)16-22(38)8-4-2-1-3-5-10-27(35(51)47(28)19-23)42-30-31(33(49)32(30)48)43-29-17-40-13-14-41-29/h4,6-9,13-14,17,22-24,27-28,42H,1-3,5,10-12,15-16,18-20H2,(H,41,43)(H,44,50)(H,45,52)/b8-4-/t22-,23-,27+,28+,38-/m1/s1
• InChIKey: SATYLODCJPMVQE-SHWLLNQPSA-N
• XLogP: 1.86
• TPSA: 226.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.86
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 88862234) is [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CCCCC[C@H](Nc2c(Nc3cnccn3)c(=O)c2=O)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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 SATYLODCJPMVQE-SHWLLNQPSA-N. The full InChI is InChI=1S/C38H41FN8O9S/c39-26-9-6-7-21-18-46(20-25(21)26)37(53)56-23-15-28-34(50)44-38(36(52)45-57(54,55)24-11-12-24)16-22(38)8-4-2-1-3-5-10-27(35(51)47(28)19-23)42-30-31(33(49)32(30)48)43-29-17-40-13-14-41-29/h4,6-9,13-14,17,22-24,27-28,42H,1-3,5,10-12,15-16,18-20H2,(H,41,43)(H,44,50)(H,45,52)/b8-4-/t22-,23-,27+,28+,38-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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 804.86 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[3,4-dioxo-2-(pyrazin-2-ylamino)cyclobuten-1-yl]amino]-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 88862234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).