(1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C48H51ClN4O8S — CID 58359791

About (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58359791) has the molecular formula C48H51ClN4O8S and a molecular weight of 879.48 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58359791
• Molecular Formula: C48H51ClN4O8S
• Molecular Weight: 879.48 g/mol
• Exact Mass: 878.31
• IUPAC Name: (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• SMILES: CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccc(Cl)cc5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C48H51ClN4O8S/c1-29(2)59-35-20-16-31(17-21-35)44-50-42-38-12-8-9-13-41(38)61-43(42)45(51-44)60-36-25-39-40(54)27-48(47(56)52-62(57,58)37-22-23-37)26-33(48)11-7-5-3-4-6-10-32(46(55)53(39)28-36)24-30-14-18-34(49)19-15-30/h7-9,11-21,29,32-33,36-37,39H,3-6,10,22-28H2,1-2H3,(H,52,56)/b11-7-/t32-,33+,36-,39+,48-/m1/s1
• InChIKey: FGDLWKJQXHRSCL-SMYXXZLHSA-N
• XLogP: 8.78
• TPSA: 158.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.48
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
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,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58359791) is (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CC(C)Oc1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](Cc5ccc(Cl)cc5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is FGDLWKJQXHRSCL-SMYXXZLHSA-N. The full InChI is InChI=1S/C48H51ClN4O8S/c1-29(2)59-35-20-16-31(17-21-35)44-50-42-38-12-8-9-13-41(38)61-43(42)45(51-44)60-36-25-39-40(54)27-48(47(56)52-62(57,58)37-22-23-37)26-33(48)11-7-5-3-4-6-10-32(46(55)53(39)28-36)24-30-14-18-34(49)19-15-30/h7-9,11-21,29,32-33,36-37,39H,3-6,10,22-28H2,1-2H3,(H,52,56)/b11-7-/t32-,33+,36-,39+,48-/m1/s1.

What are the key properties of (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 879.48 g/mol, XLogP of 8.78, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6R,7Z,14R,18R)-14-[(4-chlorophenyl)methyl]-N-cyclopropylsulfonyl-2,15-dioxo-18-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58359791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).