butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C42H55F2N5O9S — CID 118415640

About butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118415640) has the molecular formula C42H55F2N5O9S and a molecular weight of 843.99 g/mol. Its IUPAC name is butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118415640
• Molecular Formula: C42H55F2N5O9S
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.37
• IUPAC Name: butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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)(Oc3nccc4c5c(ccc34)CCCO5)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]1C
• InChI: InChI=1S/C42H55F2N5O9S/c1-7-26(4)48(38(53)54)32-25(3)21-24(2)11-8-9-13-28-22-41(28,37(52)47-59(55,56)39(5)17-18-39)46-34(50)31-23-40(6,42(43,44)49(31)36(32)51)58-35-30-15-14-27-12-10-20-57-33(27)29(30)16-19-45-35/h9,13-16,19,24-26,28,31-32H,7-8,10-12,17-18,20-23H2,1-6H3,(H,46,50)(H,47,52)(H,53,54)/b13-9-/t24-,25+,26?,28+,31-,32-,40+,41+/m0/s1
• InChIKey: CLTSVSWHRNIGFT-MGUAGXPMSA-N
• XLogP: 5.92
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	5.92
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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118415640) is butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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)(Oc3nccc4c5c(ccc34)CCCO5)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]1C.

What is the InChIKey of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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 CLTSVSWHRNIGFT-MGUAGXPMSA-N. The full InChI is InChI=1S/C42H55F2N5O9S/c1-7-26(4)48(38(53)54)32-25(3)21-24(2)11-8-9-13-28-22-41(28,37(52)47-59(55,56)39(5)17-18-39)46-34(50)31-23-40(6,42(43,44)49(31)36(32)51)58-35-30-15-14-27-12-10-20-57-33(27)29(30)16-19-45-35/h9,13-16,19,24-26,28,31-32H,7-8,10-12,17-18,20-23H2,1-6H3,(H,46,50)(H,47,52)(H,53,54)/b13-9-/t24-,25+,26?,28+,31-,32-,40+,41+/m0/s1.

What are the key properties of butan-2-yl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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 843.99 g/mol, XLogP of 5.92, 8 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,11S,13R,14S,18R)-18-(3,4-dihydro-2H-pyrano[2,3-f]isoquinolin-7-yloxy)-17,17-difluoro-11,13,18-trimethyl-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 118415640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).