(1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C44H43F3N6O9S — CID 58192217

About (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58192217) has the molecular formula C44H43F3N6O9S and a molecular weight of 888.92 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58192217
• Molecular Formula: C44H43F3N6O9S
• Molecular Weight: 888.92 g/mol
• Exact Mass: 888.28
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](NC(=O)c2ccco2)C(=O)N2C[C@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1
• InChI: InChI=1S/C44H43F3N6O9S/c1-42(19-20-42)63(58,59)52-41(57)43-23-27(43)10-5-3-2-4-6-12-30(48-38(55)33-14-9-21-60-33)40(56)53-24-28(22-31(53)37(54)51-43)61-39-35-34(29-11-7-8-13-32(29)62-35)49-36(50-39)25-15-17-26(18-16-25)44(45,46)47/h5,7-11,13-18,21,27-28,30-31H,2-4,6,12,19-20,22-24H2,1H3,(H,48,55)(H,51,54)(H,52,57)/b10-5-/t27-,28+,30-,31-,43+/m0/s1
• InChIKey: PFKDATKYOFXWJN-YKTKVMCGSA-N
• XLogP: 6.20
• TPSA: 203.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.92
LogP ≤ 5	6.20
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,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58192217) is (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC1(S(=O)(=O)NC(=O)[C@@]23C[C@@H]2/C=C\CCCCC[C@H](NC(=O)c2ccco2)C(=O)N2C[C@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)C[C@H]2C(=O)N3)CC1.

What is the InChIKey of (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is PFKDATKYOFXWJN-YKTKVMCGSA-N. The full InChI is InChI=1S/C44H43F3N6O9S/c1-42(19-20-42)63(58,59)52-41(57)43-23-27(43)10-5-3-2-4-6-12-30(48-38(55)33-14-9-21-60-33)40(56)53-24-28(22-31(53)37(54)51-43)61-39-35-34(29-11-7-8-13-32(29)62-35)49-36(50-39)25-15-17-26(18-16-25)44(45,46)47/h5,7-11,13-18,21,27-28,30-31H,2-4,6,12,19-20,22-24H2,1H3,(H,48,55)(H,51,54)(H,52,57)/b10-5-/t27-,28+,30-,31-,43+/m0/s1.

What are the key properties of (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 888.92 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14S,18R)-14-(furan-2-carbonylamino)-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58192217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).