4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

C56H80Br4N10O15 — CID 158441874

About 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate

4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (PubChem CID 158441874) has the molecular formula C56H80Br4N10O15 and a molecular weight of 1452.93 g/mol. Its IUPAC name is 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• PubChem CID: 158441874
• Molecular Formula: C56H80Br4N10O15
• Molecular Weight: 1452.93 g/mol
• Exact Mass: 1448.25
• IUPAC Name: 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(Br)c(Br)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.O=c1[nH]ncc(Br)c1Br
• InChI: InChI=1S/C28H39Br2N5O7.C24H39N3O7.C4H2Br2N2O/c1-9-15-12-28(15,24(39)41-10-2)33-21(36)18-11-16(35-22(37)19(30)17(29)13-31-35)14-34(18)23(38)20(26(3,4)5)32-25(40)42-27(6,7)8;1-9-14-12-24(14,20(31)33-10-2)26-18(29)16-11-15(28)13-27(16)19(30)17(22(3,4)5)25-21(32)34-23(6,7)8;5-2-1-7-8-4(9)3(2)6/h9,13,15-16,18,20H,1,10-12,14H2,2-8H3,(H,32,40)(H,33,36);9,14-17,28H,1,10-13H2,2-8H3,(H,25,32)(H,26,29);1H,(H,8,9)/t15-,16-,18+,20-,28-;14-,15+,16+,17-,24-;/m11./s1
• InChIKey: HCXOAYOMYPBIRD-WGQICVGISA-N
• XLogP: 6.28
• TPSA: 328.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1452.93
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The IUPAC name of 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate (CID 158441874) is 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate.

What is the SMILES notation for 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The canonical SMILES for 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](n2ncc(Br)c(Br)c2=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)OCC.O=c1[nH]ncc(Br)c1Br.

What is the InChIKey of 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

The InChIKey is HCXOAYOMYPBIRD-WGQICVGISA-N. The full InChI is InChI=1S/C28H39Br2N5O7.C24H39N3O7.C4H2Br2N2O/c1-9-15-12-28(15,24(39)41-10-2)33-21(36)18-11-16(35-22(37)19(30)17(29)13-31-35)14-34(18)23(38)20(26(3,4)5)32-25(40)42-27(6,7)8;1-9-14-12-24(14,20(31)33-10-2)26-18(29)16-11-15(28)13-27(16)19(30)17(22(3,4)5)25-21(32)34-23(6,7)8;5-2-1-7-8-4(9)3(2)6/h9,13,15-16,18,20H,1,10-12,14H2,2-8H3,(H,32,40)(H,33,36);9,14-17,28H,1,10-13H2,2-8H3,(H,25,32)(H,26,29);1H,(H,8,9)/t15-,16-,18+,20-,28-;14-,15+,16+,17-,24-;/m11./s1.

What are the key properties of 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate?

4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 1452.93 g/mol, XLogP of 6.28, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dibromo-1H-pyridazin-6-one;trans-ethyl (1R,2S)-1-[[(2S,4R)-4-(4,5-dibromo-6-oxopyridazin-1-yl)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158441874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).