N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide

C43H49N7O9S — CID 58192122

About N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide

N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide (PubChem CID 58192122) has the molecular formula C43H49N7O9S and a molecular weight of 839.97 g/mol. Its IUPAC name is N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide.

Molecular Properties

• Compound Name: N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide
• PubChem CID: 58192122
• Molecular Formula: C43H49N7O9S
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.33
• IUPAC Name: N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide
• SMILES: CC(C)(C)c1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)C(N)=O)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C43H49N7O9S/c1-42(2,3)25-17-15-24(16-18-25)36-46-33-29-12-9-10-14-32(29)59-34(33)39(47-36)58-27-21-31-37(52)48-43(41(55)49-60(56,57)28-19-20-28)22-26(43)11-7-5-4-6-8-13-30(40(54)50(31)23-27)45-38(53)35(44)51/h7,9-12,14-18,26-28,30-31H,4-6,8,13,19-23H2,1-3H3,(H2,44,51)(H,45,53)(H,48,52)(H,49,55)/b11-7-/t26-,27+,30-,31-,43+/m0/s1
• InChIKey: WXMWQTUJFZLMPF-CVRZZSGFSA-N
• XLogP: 3.66
• TPSA: 232.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide?

The IUPAC name of N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide (CID 58192122) is N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide.

What is the SMILES notation for N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide?

The canonical SMILES for N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide is CC(C)(C)c1ccc(-c2nc(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)C(N)=O)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.

What is the InChIKey of N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide?

The InChIKey is WXMWQTUJFZLMPF-CVRZZSGFSA-N. The full InChI is InChI=1S/C43H49N7O9S/c1-42(2,3)25-17-15-24(16-18-25)36-46-33-29-12-9-10-14-32(29)59-34(33)39(47-36)58-27-21-31-37(52)48-43(41(55)49-60(56,57)28-19-20-28)22-26(43)11-7-5-4-6-8-13-30(40(54)50(31)23-27)45-38(53)35(44)51/h7,9-12,14-18,26-28,30-31H,4-6,8,13,19-23H2,1-3H3,(H2,44,51)(H,45,53)(H,48,52)(H,49,55)/b11-7-/t26-,27+,30-,31-,43+/m0/s1.

What are the key properties of N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide?

N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide has a molecular weight of 839.97 g/mol, XLogP of 3.66, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]oxamide is sourced from PubChem (CID 58192122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).