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

C46H50N6O9S — CID 58192291

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

(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 58192291) has the molecular formula C46H50N6O9S and a molecular weight of 863.01 g/mol. Its IUPAC name is (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

• Compound Name: (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• PubChem CID: 58192291
• Molecular Formula: C46H50N6O9S
• Molecular Weight: 863.01 g/mol
• Exact Mass: 862.34
• IUPAC Name: (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
• 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)c5ccco5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1
• InChI: InChI=1S/C46H50N6O9S/c1-45(2,3)28-19-17-27(18-20-28)39-48-37-32-13-9-10-15-35(32)61-38(37)42(49-39)60-30-24-34-40(53)50-46(44(56)51-62(57,58)31-21-22-31)25-29(46)12-7-5-4-6-8-14-33(43(55)52(34)26-30)47-41(54)36-16-11-23-59-36/h7,9-13,15-20,23,29-31,33-34H,4-6,8,14,21-22,24-26H2,1-3H3,(H,47,54)(H,50,53)(H,51,56)/b12-7-/t29-,30+,33-,34-,46+/m0/s1
• InChIKey: LNBDBHNALBJFKU-MGLDGXQFSA-N
• XLogP: 6.08
• TPSA: 203.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.01
LogP ≤ 5	6.08
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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 58192291) is (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide 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)c5ccco5)C(=O)N4C3)c3oc4ccccc4c3n2)cc1.

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

The InChIKey is LNBDBHNALBJFKU-MGLDGXQFSA-N. The full InChI is InChI=1S/C46H50N6O9S/c1-45(2,3)28-19-17-27(18-20-28)39-48-37-32-13-9-10-15-35(32)61-38(37)42(49-39)60-30-24-34-40(53)50-46(44(56)51-62(57,58)31-21-22-31)25-29(46)12-7-5-4-6-8-14-33(43(55)52(34)26-30)47-41(54)36-16-11-23-59-36/h7,9-13,15-20,23,29-31,33-34H,4-6,8,14,21-22,24-26H2,1-3H3,(H,47,54)(H,50,53)(H,51,56)/b12-7-/t29-,30+,33-,34-,46+/m0/s1.

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

(1S,4R,6R,7Z,14S,18R)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 863.01 g/mol, XLogP of 6.08, 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)-18-[[2-(4-tert-butylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-N-cyclopropylsulfonyl-14-(furan-2-carbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 58192291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).