[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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

C39H42F2N6O7S2 — CID 90875638

About [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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 90875638) has the molecular formula C39H42F2N6O7S2 and a molecular weight of 808.93 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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: 90875638
• Molecular Formula: C39H42F2N6O7S2
• Molecular Weight: 808.93 g/mol
• Exact Mass: 808.25
• IUPAC Name: [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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]2C=CCCCCC[C@H](Nc2nc(-c3ccc(F)cc3)cs2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C39H42F2N6O7S2/c40-26-13-11-23(12-14-26)32-22-55-37(43-32)42-31-10-5-3-1-2-4-8-25-18-39(25,36(50)45-56(52,53)28-15-16-28)44-34(48)33-17-27(20-47(33)35(31)49)54-38(51)46-19-24-7-6-9-30(41)29(24)21-46/h4,6-9,11-14,22,25,27-28,31,33H,1-3,5,10,15-21H2,(H,42,43)(H,44,48)(H,45,50)/t25-,27-,31+,33+,39-/m1/s1
• InChIKey: DLFDZAVCLSENJT-SPVAGQQNSA-N
• XLogP: 4.99
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.93
LogP ≤ 5	4.99
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 [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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 90875638) is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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]2C=CCCCCC[C@H](Nc2nc(-c3ccc(F)cc3)cs2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12.

What is the InChIKey of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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 DLFDZAVCLSENJT-SPVAGQQNSA-N. The full InChI is InChI=1S/C39H42F2N6O7S2/c40-26-13-11-23(12-14-26)32-22-55-37(43-32)42-31-10-5-3-1-2-4-8-25-18-39(25,36(50)45-56(52,53)28-15-16-28)44-34(48)33-17-27(20-47(33)35(31)49)54-38(51)46-19-24-7-6-9-30(41)29(24)21-46/h4,6-9,11-14,22,25,27-28,31,33H,1-3,5,10,15-21H2,(H,42,43)(H,44,48)(H,45,50)/t25-,27-,31+,33+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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 808.93 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[[4-(4-fluorophenyl)-1,3-thiazol-2-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 90875638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).