[(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C41H52FN5O7S — CID 91098869

About [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 91098869) has the molecular formula C41H52FN5O7S and a molecular weight of 777.96 g/mol. Its IUPAC name is [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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: 91098869
• Molecular Formula: C41H52FN5O7S
• Molecular Weight: 777.96 g/mol
• Exact Mass: 777.36
• IUPAC Name: [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)c1cccc(N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1
• InChI: InChI=1S/C41H52FN5O7S/c1-39(2,3)27-14-11-15-29(20-27)43-33-17-9-7-5-6-8-13-28-22-41(28,37(50)45-55(52,53)40(4)18-19-40)44-35(48)34-21-30(24-47(34)36(33)49)54-38(51)46-23-26-12-10-16-32(42)31(26)25-46/h8,10-16,20,28,30,33-34,43H,5-7,9,17-19,21-25H2,1-4H3,(H,44,48)(H,45,50)/t28-,30-,33+,34+,41-/m1/s1
• InChIKey: AAKSICYWBWOBMK-PGENDQNTSA-N
• XLogP: 5.42
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.96
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 91098869) is [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)c1cccc(N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](OC(=O)N4Cc5cccc(F)c5C4)CN3C2=O)c1.

What is the InChIKey of [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 AAKSICYWBWOBMK-PGENDQNTSA-N. The full InChI is InChI=1S/C41H52FN5O7S/c1-39(2,3)27-14-11-15-29(20-27)43-33-17-9-7-5-6-8-13-28-22-41(28,37(50)45-55(52,53)40(4)18-19-40)44-35(48)34-21-30(24-47(34)36(33)49)54-38(51)46-23-26-12-10-16-32(42)31(26)25-46/h8,10-16,20,28,30,33-34,43H,5-7,9,17-19,21-25H2,1-4H3,(H,44,48)(H,45,50)/t28-,30-,33+,34+,41-/m1/s1.

What are the key properties of [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 777.96 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14S,18R)-14-(3-tert-butylanilino)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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 91098869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).