tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

C124H173Br4ClN6O35S4 — CID 158736255

About tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride

tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 158736255) has the molecular formula C124H173Br4ClN6O35S4 and a molecular weight of 2791.09 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• PubChem CID: 158736255
• Molecular Formula: C124H173Br4ClN6O35S4
• Molecular Weight: 2791.09 g/mol
• Exact Mass: 2784.72
• IUPAC Name: tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride
• SMILES: C=CCCCCC[C@H](C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(N)C(=O)OCC.COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C34H47BrN2O9S.C30H40BrNO7S.C25H32BrNO8S.C17H22BrNO7S.C10H18O2.C8H13NO2.ClH/c1-8-11-12-13-14-15-23(4)29(38)36-22-26(46-47(42,43)27-18-16-25(35)17-19-27)20-28(36)30(39)37(32(41)45-33(5,6)7)34(21-24(34)9-2)31(40)44-10-3;1-5-8-9-10-11-12-21(4)28(34)32-20-24(39-40(36,37)25-15-13-23(31)14-16-25)17-26(32)27(33)19-30(18-22(30)6-2)29(35)38-7-3;1-6-16-13-25(16,22(29)33-7-2)14-21(28)20-12-18(15-27(20)23(30)34-24(3,4)5)35-36(31,32)19-10-8-17(26)9-11-19;1-17(2,3)25-16(21)19-10-12(9-14(19)15(20)24-4)26-27(22,23)13-7-5-11(18)6-8-13;1-3-4-5-6-7-8-9(2)10(11)12;1-3-6-5-8(6,9)7(10)11-4-2;/h8-9,16-19,23-24,26,28H,1-2,10-15,20-22H2,3-7H3;5-6,13-16,21-22,24,26H,1-2,7-12,17-20H2,3-4H3;6,8-11,16,18,20H,1,7,12-15H2,2-5H3;5-8,12,14H,9-10H2,1-4H3;3,9H,1,4-8H2,2H3,(H,11,12);3,6H,1,4-5,9H2,2H3;1H/t23-,24+,26-,28-,34+;21-,22+,24-,26-,30+;16-,18+,20+,25-;12-,14-;9-;6-,8-;/m001001./s1
• InChIKey: GJRFBKYVHLUWNR-DLRFIHGVSA-N
• XLogP: 22.45
• TPSA: 548.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 54
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2791.09
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The IUPAC name of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride (CID 158736255) is tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride.

What is the SMILES notation for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The canonical SMILES for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is C=CCCCCC[C@H](C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)C[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](C)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc(Br)cc2)C[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@]1(C(=O)OCC)C[C@H]1C=C.C=CCCCCC[C@H](C)C(=O)O.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)OCC.C=C[C@@H]1C[C@]1(N)C(=O)OCC.COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(Br)cc2)CN1C(=O)OC(C)(C)C.Cl.

What is the InChIKey of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

The InChIKey is GJRFBKYVHLUWNR-DLRFIHGVSA-N. The full InChI is InChI=1S/C34H47BrN2O9S.C30H40BrNO7S.C25H32BrNO8S.C17H22BrNO7S.C10H18O2.C8H13NO2.ClH/c1-8-11-12-13-14-15-23(4)29(38)36-22-26(46-47(42,43)27-18-16-25(35)17-19-27)20-28(36)30(39)37(32(41)45-33(5,6)7)34(21-24(34)9-2)31(40)44-10-3;1-5-8-9-10-11-12-21(4)28(34)32-20-24(39-40(36,37)25-15-13-23(31)14-16-25)17-26(32)27(33)19-30(18-22(30)6-2)29(35)38-7-3;1-6-16-13-25(16,22(29)33-7-2)14-21(28)20-12-18(15-27(20)23(30)34-24(3,4)5)35-36(31,32)19-10-8-17(26)9-11-19;1-17(2,3)25-16(21)19-10-12(9-14(19)15(20)24-4)26-27(22,23)13-7-5-11(18)6-8-13;1-3-4-5-6-7-8-9(2)10(11)12;1-3-6-5-8(6,9)7(10)11-4-2;/h8-9,16-19,23-24,26,28H,1-2,10-15,20-22H2,3-7H3;5-6,13-16,21-22,24,26H,1-2,7-12,17-20H2,3-4H3;6,8-11,16,18,20H,1,7,12-15H2,2-5H3;5-8,12,14H,9-10H2,1-4H3;3,9H,1,4-8H2,2H3,(H,11,12);3,6H,1,4-5,9H2,2H3;1H/t23-,24+,26-,28-,34+;21-,22+,24-,26-,30+;16-,18+,20+,25-;12-,14-;9-;6-,8-;/m001001./s1.

What are the key properties of tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride?

tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 2791.09 g/mol, XLogP of 22.45, 54 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-(4-bromophenyl)sulfonyloxy-2-[2-[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]acetyl]pyrrolidine-1-carboxylate;1-O-tert-butyl 2-O-methyl (2S,4S)-4-(4-bromophenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate;(2S)-2-methylnon-8-enoic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate;trans-ethyl (1R,2S)-1-[2-[(2S,4S)-4-(4-bromophenyl)sulfonyloxy-1-[(2S)-2-methylnon-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 158736255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).