[(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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C44H54N6O9S — CID 121312380

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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 121312380) has the molecular formula C44H54N6O9S and a molecular weight of 843.02 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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 121312380
• Molecular Formula: C44H54N6O9S
• Molecular Weight: 843.02 g/mol
• Exact Mass: 842.37
• 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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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](NC(=O)O)C(=O)N4C3)cc(-c3ccncc3)n2)cc1
• InChI: InChI=1S/C44H54N6O9S/c1-26(2)58-32-12-10-29(11-13-32)35-21-33(22-36(46-35)30-14-18-45-19-15-30)59-34-23-37-39(51)48-44(41(53)49-60(56,57)43(5)16-17-43)24-31(44)9-7-6-8-27(3)20-28(4)38(47-42(54)55)40(52)50(37)25-34/h7,9-15,18-19,21-22,26-28,31,34,37-38,47H,6,8,16-17,20,23-25H2,1-5H3,(H,48,51)(H,49,53)(H,54,55)/b9-7-/t27-,28+,31+,34+,37-,38-,44+/m0/s1
• InChIKey: NMLSFUYQZIYODF-DVWXBUGLSA-N
• XLogP: 5.47
• TPSA: 206.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
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,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-6-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 121312380) 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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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](NC(=O)O)C(=O)N4C3)cc(-c3ccncc3)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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is NMLSFUYQZIYODF-DVWXBUGLSA-N. The full InChI is InChI=1S/C44H54N6O9S/c1-26(2)58-32-12-10-29(11-13-32)35-21-33(22-36(46-35)30-14-18-45-19-15-30)59-34-23-37-39(51)48-44(41(53)49-60(56,57)43(5)16-17-43)24-31(44)9-7-6-8-27(3)20-28(4)38(47-42(54)55)40(52)50(37)25-34/h7,9-15,18-19,21-22,26-28,31,34,37-38,47H,6,8,16-17,20,23-25H2,1-5H3,(H,48,51)(H,49,53)(H,54,55)/b9-7-/t27-,28+,31+,34+,37-,38-,44+/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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 843.02 g/mol, XLogP of 5.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 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-pyridin-4-yl-4-pyridinyl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 121312380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).