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

C40H42F4N6O7S2 — CID 90997526

About [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 90997526) has the molecular formula C40H42F4N6O7S2 and a molecular weight of 858.94 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 90997526
• Molecular Formula: C40H42F4N6O7S2
• Molecular Weight: 858.94 g/mol
• Exact Mass: 858.25
• IUPAC Name: [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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(-c3cccc(C(F)(F)F)c3)cs2)C(=O)N2C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@@H]12
• InChI: InChI=1S/C40H42F4N6O7S2/c41-30-12-7-9-24-19-49(21-29(24)30)38(54)57-27-17-33-34(51)47-39(36(53)48-59(55,56)28-14-15-28)18-26(39)10-4-2-1-3-5-13-31(35(52)50(33)20-27)45-37-46-32(22-58-37)23-8-6-11-25(16-23)40(42,43)44/h4,6-12,16,22,26-28,31,33H,1-3,5,13-15,17-21H2,(H,45,46)(H,47,51)(H,48,53)/t26-,27-,31+,33+,39-/m1/s1
• InChIKey: LYBCSUDZPPMAIP-YGNQMFHASA-N
• XLogP: 5.87
• TPSA: 167.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.94
LogP ≤ 5	5.87
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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 90997526) is [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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(-c3cccc(C(F)(F)F)c3)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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is LYBCSUDZPPMAIP-YGNQMFHASA-N. The full InChI is InChI=1S/C40H42F4N6O7S2/c41-30-12-7-9-24-19-49(21-29(24)30)38(54)57-27-17-33-34(51)47-39(36(53)48-59(55,56)28-14-15-28)18-26(39)10-4-2-1-3-5-13-31(35(52)50(33)20-27)45-37-46-32(22-58-37)23-8-6-11-25(16-23)40(42,43)44/h4,6-12,16,22,26-28,31,33H,1-3,5,13-15,17-21H2,(H,45,46)(H,47,51)(H,48,53)/t26-,27-,31+,33+,39-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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 858.94 g/mol, XLogP of 5.87, 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)-2,15-dioxo-14-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-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 90997526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).