butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C41H55F2N5O9S — CID 118415580

About butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415580) has the molecular formula C41H55F2N5O9S and a molecular weight of 831.98 g/mol. Its IUPAC name is butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415580
• Molecular Formula: C41H55F2N5O9S
• Molecular Weight: 831.98 g/mol
• Exact Mass: 831.37
• IUPAC Name: butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3ncc(OC)c4ccccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC
• InChI: InChI=1S/C41H55F2N5O9S/c1-8-25(4)47(37(52)53)32-26(9-2)20-24(3)14-10-11-15-27-21-40(27,36(51)46-58(54,55)38(5)18-19-38)45-33(49)30-22-39(6,41(42,43)48(30)35(32)50)57-34-29-17-13-12-16-28(29)31(56-7)23-44-34/h11-13,15-17,23-27,30,32H,8-10,14,18-22H2,1-7H3,(H,45,49)(H,46,51)(H,52,53)/b15-11-/t24-,25?,26-,27-,30+,32+,39-,40-/m1/s1
• InChIKey: HIEQZQZSKFHSMW-OCQORFNKSA-N
• XLogP: 6.00
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.98
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415580) is butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CCC(C)N(C(=O)O)[C@@H]1C(=O)N2[C@@H](C[C@@](C)(Oc3ncc(OC)c4ccccc34)C2(F)F)C(=O)N[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1CC.

What is the InChIKey of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is HIEQZQZSKFHSMW-OCQORFNKSA-N. The full InChI is InChI=1S/C41H55F2N5O9S/c1-8-25(4)47(37(52)53)32-26(9-2)20-24(3)14-10-11-15-27-21-40(27,36(51)46-58(54,55)38(5)18-19-38)45-33(49)30-22-39(6,41(42,43)48(30)35(32)50)57-34-29-17-13-12-16-28(29)31(56-7)23-44-34/h11-13,15-17,23-27,30,32H,8-10,14,18-22H2,1-7H3,(H,45,49)(H,46,51)(H,52,53)/b15-11-/t24-,25?,26-,27-,30+,32+,39-,40-/m1/s1.

What are the key properties of butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 831.98 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-17,17-difluoro-18-(4-methoxyisoquinolin-1-yl)oxy-11,18-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118415580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).