ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C33H42BrN7O7S — CID 90722579

About ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 90722579) has the molecular formula C33H42BrN7O7S and a molecular weight of 760.71 g/mol. Its IUPAC name is ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 90722579
• Molecular Formula: C33H42BrN7O7S
• Molecular Weight: 760.71 g/mol
• Exact Mass: 759.20
• IUPAC Name: ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Br)c3=O)C[C@H]1C(=O)N2
• InChI: InChI=1S/C33H42BrN7O7S/c1-5-47-29(45)33-17-20(33)12-9-7-6-8-10-13-22(38-31(46)48-32(2,3)4)27(43)40-19-21(16-23(40)26(42)39-33)41-28(44)25(34)24(18-37-41)49-30-35-14-11-15-36-30/h9,11-12,14-15,18,20-23H,5-8,10,13,16-17,19H2,1-4H3,(H,38,46)(H,39,42)/t20-,21-,22+,23+,33-/m1/s1
• InChIKey: HSCMVZYLAPNMGL-XJQPMQHGSA-N
• XLogP: 3.94
• TPSA: 174.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 90722579) is ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Br)c3=O)C[C@H]1C(=O)N2.

What is the InChIKey of ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is HSCMVZYLAPNMGL-XJQPMQHGSA-N. The full InChI is InChI=1S/C33H42BrN7O7S/c1-5-47-29(45)33-17-20(33)12-9-7-6-8-10-13-22(38-31(46)48-32(2,3)4)27(43)40-19-21(16-23(40)26(42)39-33)41-28(44)25(34)24(18-37-41)49-30-35-14-11-15-36-30/h9,11-12,14-15,18,20-23H,5-8,10,13,16-17,19H2,1-4H3,(H,38,46)(H,39,42)/t20-,21-,22+,23+,33-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 760.71 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 90722579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).