(1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one

C82H126Br4N14O19SSi — CID 161459308

About (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one

(1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one (PubChem CID 161459308) has the molecular formula C82H126Br4N14O19SSi and a molecular weight of 1991.76 g/mol. Its IUPAC name is (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one.

Molecular Properties

• Compound Name: (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one
• PubChem CID: 161459308
• Molecular Formula: C82H126Br4N14O19SSi
• Molecular Weight: 1991.76 g/mol
• Exact Mass: 1986.55
• IUPAC Name: (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one
• SMILES: C=CCC(NC(=O)OC(C)(C)C)c1nc(Br)cn1C(=O)OC(C)(C)C.C=CCCC(=O)c1ncco1.C=CC[C@H](N)c1ncc(Br)[nH]1.C=CC[C@H](N[S@@](=O)C(C)(C)C)c1nc(Br)cn1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N[C@@H](C/C=C/CCC(=O)c1ncco1)c1nc(Br)cn1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31BrN4O6.C17H26BrN3O4.C17H32BrN3O2SSi.C10H18O5.C8H9NO2.C7H10BrN3/c1-22(2,3)33-20(30)26-15(10-8-7-9-11-16(29)19-25-12-13-32-19)18-27-17(24)14-28(18)21(31)34-23(4,5)6;1-8-9-11(19-14(22)24-16(2,3)4)13-20-12(18)10-21(13)15(23)25-17(5,6)7;1-8-9-14(20-24(22)17(2,3)4)16-19-15(18)12-21(16)13-23-10-11-25(5,6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-4-7(10)8-9-5-6-11-8;1-2-3-5(9)7-10-4-6(8)11-7/h7-8,12-15H,9-11H2,1-6H3,(H,26,30);8,10-11H,1,9H2,2-7H3,(H,19,22);8,12,14,20H,1,9-11,13H2,2-7H3;1-6H3;2,5-6H,1,3-4H2;2,4-5H,1,3,9H2,(H,10,11)/b8-7+;;;;;/t15-;;14-,24-;;;5-/m0.0..0/s1
• InChIKey: WBOXITKGHSNBFU-KRUGEYECSA-N
• XLogP: 21.23
• TPSA: 423.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1991.76
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one?

The IUPAC name of (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one (CID 161459308) is (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one.

What is the SMILES notation for (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one?

The canonical SMILES for (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one is C=CCC(NC(=O)OC(C)(C)C)c1nc(Br)cn1C(=O)OC(C)(C)C.C=CCCC(=O)c1ncco1.C=CC[C@H](N)c1ncc(Br)[nH]1.C=CC[C@H](N[S@@](=O)C(C)(C)C)c1nc(Br)cn1COCC[Si](C)(C)C.CC(C)(C)OC(=O)N[C@@H](C/C=C/CCC(=O)c1ncco1)c1nc(Br)cn1C(=O)OC(C)(C)C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.

What is the InChIKey of (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one?

The InChIKey is WBOXITKGHSNBFU-KRUGEYECSA-N. The full InChI is InChI=1S/C23H31BrN4O6.C17H26BrN3O4.C17H32BrN3O2SSi.C10H18O5.C8H9NO2.C7H10BrN3/c1-22(2,3)33-20(30)26-15(10-8-7-9-11-16(29)19-25-12-13-32-19)18-27-17(24)14-28(18)21(31)34-23(4,5)6;1-8-9-11(19-14(22)24-16(2,3)4)13-20-12(18)10-21(13)15(23)25-17(5,6)7;1-8-9-14(20-24(22)17(2,3)4)16-19-15(18)12-21(16)13-23-10-11-25(5,6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-2-3-4-7(10)8-9-5-6-11-8;1-2-3-5(9)7-10-4-6(8)11-7/h7-8,12-15H,9-11H2,1-6H3,(H,26,30);8,10-11H,1,9H2,2-7H3,(H,19,22);8,12,14,20H,1,9-11,13H2,2-7H3;1-6H3;2,5-6H,1,3-4H2;2,4-5H,1,3,9H2,(H,10,11)/b8-7+;;;;;/t15-;;14-,24-;;;5-/m0.0..0/s1.

What are the key properties of (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one?

(1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one has a molecular weight of 1991.76 g/mol, XLogP of 21.23, 29 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-(5-bromo-1H-imidazol-2-yl)but-3-en-1-amine;(S)-N-[(1S)-1-[4-bromo-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]but-3-enyl]-2-methylpropane-2-sulfinamide;tert-butyl 4-bromo-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]imidazole-1-carboxylate;tert-butyl 4-bromo-2-[(E,1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(1,3-oxazol-2-yl)-7-oxohept-3-enyl]imidazole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;1-(1,3-oxazol-2-yl)pent-4-en-1-one is sourced from PubChem (CID 161459308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).