[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

C38H49F3N6O8S2 — CID 118512279

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (PubChem CID 118512279) has the molecular formula C38H49F3N6O8S2 and a molecular weight of 838.97 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 118512279
• Molecular Formula: C38H49F3N6O8S2
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.30
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: Cc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N3C2)cc(-c2cncs2)n1
• InChI: InChI=1S/C38H49F3N6O8S2/c1-21-9-7-8-10-24-17-37(24,33(50)45-57(53,54)36(6)11-12-36)44-31(48)28-16-26(55-25-14-23(3)43-27(15-25)29-18-42-20-56-29)19-46(28)32(49)30(22(2)13-21)47(34(51)52)35(4,5)38(39,40)41/h8,10,14-15,18,20-22,24,26,28,30H,7,9,11-13,16-17,19H2,1-6H3,(H,44,48)(H,45,50)(H,51,52)/b10-8-/t21-,22-,24-,26-,28+,30+,37-/m1/s1
• InChIKey: YRFPLDLGSCTLOK-GPVQZHEISA-N
• XLogP: 5.44
• TPSA: 188.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	5.44
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,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118512279) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is Cc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C(F)(F)F)C(=O)N3C2)cc(-c2cncs2)n1.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

The InChIKey is YRFPLDLGSCTLOK-GPVQZHEISA-N. The full InChI is InChI=1S/C38H49F3N6O8S2/c1-21-9-7-8-10-24-17-37(24,33(50)45-57(53,54)36(6)11-12-36)44-31(48)28-16-26(55-25-14-23(3)43-27(15-25)29-18-42-20-56-29)19-46(28)32(49)30(22(2)13-21)47(34(51)52)35(4,5)38(39,40)41/h8,10,14-15,18,20-22,24,26,28,30H,7,9,11-13,16-17,19H2,1-6H3,(H,44,48)(H,45,50)(H,51,52)/b10-8-/t21-,22-,24-,26-,28+,30+,37-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid has a molecular weight of 838.97 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-18-[[2-methyl-6-(1,3-thiazol-5-yl)-4-pyridinyl]oxy]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 118512279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).