tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

C56H66BrN7O6 — CID 123461818

About tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 123461818) has the molecular formula C56H66BrN7O6 and a molecular weight of 1013.09 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 123461818
• Molecular Formula: C56H66BrN7O6
• Molecular Weight: 1013.09 g/mol
• Exact Mass: 1011.43
• IUPAC Name: tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)C1
• InChI: InChI=1S/C37H43N5O4.C19H23BrN2O2/c1-36(2,3)45-34(43)41-19-7-9-31(41)30-22-27(23-38-30)26-16-13-24(14-17-26)11-12-25-15-18-28-29(21-25)40-33(39-28)32-10-8-20-42(32)35(44)46-37(4,5)6;1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13/h13-18,21,23,31-32H,7-10,19-20,22H2,1-6H3,(H,39,40);6-9,12,17H,4-5,10-11H2,1-3H3/t31-,32-;17-/m00/s1
• InChIKey: PYMOLKGDCMRJSU-RMOJGHOWSA-N
• XLogP: 12.65
• TPSA: 142.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.09
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate (CID 123461818) is tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(Br)cc2)C1.CC(C)(C)OC(=O)N1CCC[C@H]1C1=NC=C(c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)C1.

What is the InChIKey of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is PYMOLKGDCMRJSU-RMOJGHOWSA-N. The full InChI is InChI=1S/C37H43N5O4.C19H23BrN2O2/c1-36(2,3)45-34(43)41-19-7-9-31(41)30-22-27(23-38-30)26-16-13-24(14-17-26)11-12-25-15-18-28-29(21-25)40-33(39-28)32-10-8-20-42(32)35(44)46-37(4,5)6;1-19(2,3)24-18(23)22-10-4-5-17(22)16-11-14(12-21-16)13-6-8-15(20)9-7-13/h13-18,21,23,31-32H,7-10,19-20,22H2,1-6H3,(H,39,40);6-9,12,17H,4-5,10-11H2,1-3H3/t31-,32-;17-/m00/s1.

What are the key properties of tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 1013.09 g/mol, XLogP of 12.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-(4-bromophenyl)-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-[4-[2-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123461818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).