[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate

C35H45FN6O7S2 — CID 58828323

About [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate

[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate (PubChem CID 58828323) has the molecular formula C35H45FN6O7S2 and a molecular weight of 744.91 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate
• PubChem CID: 58828323
• Molecular Formula: C35H45FN6O7S2
• Molecular Weight: 744.91 g/mol
• Exact Mass: 744.28
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate
• SMILES: O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](NC(=S)N2CCCC2)C(=O)N2C[C@H](OC(=O)N3CCc4c(F)cccc43)C[C@@H]12
• InChI: InChI=1S/C35H45FN6O7S2/c36-26-10-8-12-28-25(26)15-18-41(28)34(46)49-23-19-29-30(43)38-35(32(45)39-51(47,48)24-13-14-24)20-22(35)9-4-2-1-3-5-11-27(31(44)42(29)21-23)37-33(50)40-16-6-7-17-40/h4,8-10,12,22-24,27,29H,1-3,5-7,11,13-21H2,(H,37,50)(H,38,43)(H,39,45)/b9-4-/t22-,23+,27-,29-,35+/m0/s1
• InChIKey: LVFJKWZZNWVNDX-QHMYOMNDSA-N
• XLogP: 2.64
• TPSA: 157.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate (CID 58828323) is [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate.

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

The canonical SMILES for [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate is O=C1N[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@@H]2/C=C\CCCCC[C@H](NC(=S)N2CCCC2)C(=O)N2C[C@H](OC(=O)N3CCc4c(F)cccc43)C[C@@H]12.

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

The InChIKey is LVFJKWZZNWVNDX-QHMYOMNDSA-N. The full InChI is InChI=1S/C35H45FN6O7S2/c36-26-10-8-12-28-25(26)15-18-41(28)34(46)49-23-19-29-30(43)38-35(32(45)39-51(47,48)24-13-14-24)20-22(35)9-4-2-1-3-5-11-27(31(44)42(29)21-23)37-33(50)40-16-6-7-17-40/h4,8-10,12,22-24,27,29H,1-3,5-7,11,13-21H2,(H,37,50)(H,38,43)(H,39,45)/b9-4-/t22-,23+,27-,29-,35+/m0/s1.

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

[(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate has a molecular weight of 744.91 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(pyrrolidine-1-carbothioylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 58828323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).