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

C46H57F3N6O9S2 — CID 118512326

About [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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 118512326) has the molecular formula C46H57F3N6O9S2 and a molecular weight of 959.12 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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: 118512326
• Molecular Formula: C46H57F3N6O9S2
• Molecular Weight: 959.12 g/mol
• Exact Mass: 958.36
• IUPAC Name: [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
• SMILES: CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/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)N4C3)cc(-c3nccs3)n2)cc1
• InChI: InChI=1S/C46H57F3N6O9S2/c1-26(2)63-31-14-12-29(13-15-31)34-21-32(22-35(51-34)39-50-18-19-65-39)64-33-23-36-38(56)52-45(41(58)53-66(61,62)44(7)16-17-44)24-30(45)11-9-8-10-27(3)20-28(4)37(40(57)54(36)25-33)55(42(59)60)43(5,6)46(47,48)49/h9,11-15,18-19,21-22,26-28,30,33,36-37H,8,10,16-17,20,23-25H2,1-7H3,(H,52,56)(H,53,58)(H,59,60)/b11-9-/t27-,28+,30+,33+,36-,37-,45+/m0/s1
• InChIKey: CKSCEDFPAJPSFJ-AAKKXVIBSA-N
• XLogP: 7.58
• TPSA: 197.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	959.12
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid (CID 118512326) is [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid is CC(C)Oc1ccc(-c2cc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/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)N4C3)cc(-c3nccs3)n2)cc1.

What is the InChIKey of [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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 CKSCEDFPAJPSFJ-AAKKXVIBSA-N. The full InChI is InChI=1S/C46H57F3N6O9S2/c1-26(2)63-31-14-12-29(13-15-31)34-21-32(22-35(51-34)39-50-18-19-65-39)64-33-23-36-38(56)52-45(41(58)53-66(61,62)44(7)16-17-44)24-30(45)11-9-8-10-27(3)20-28(4)37(40(57)54(36)25-33)55(42(59)60)43(5,6)46(47,48)49/h9,11-15,18-19,21-22,26-28,30,33,36-37H,8,10,16-17,20,23-25H2,1-7H3,(H,52,56)(H,53,58)(H,59,60)/b11-9-/t27-,28+,30+,33+,36-,37-,45+/m0/s1.

What are the key properties of [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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 959.12 g/mol, XLogP of 7.58, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-(1,3-thiazol-2-yl)-4-pyridinyl]oxy]-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 118512326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).