tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

C37H46N6O5 — CID 130436479

About tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 130436479) has the molecular formula C37H46N6O5 and a molecular weight of 654.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 130436479
• Molecular Formula: C37H46N6O5
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.35
• IUPAC Name: tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(C/C=C/c3ccc4nc([C@@]5(O)CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1
• InChI: InChI=1S/C37H46N6O5/c1-35(2,3)47-33(44)42-20-8-12-30(42)31-38-23-29(39-31)26-16-13-24(14-17-26)10-7-11-25-15-18-27-28(22-25)41-32(40-27)37(46)19-9-21-43(37)34(45)48-36(4,5)6/h7,11,13-18,22-23,30,46H,8-10,12,19-21H2,1-6H3,(H,38,39)(H,40,41)/b11-7+/t30?,37-/m0/s1
• InChIKey: RGBXTAOAVKJRNG-YKFIRYDISA-N
• XLogP: 7.46
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 130436479) is tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(C/C=C/c3ccc4nc([C@@]5(O)CCCN5C(=O)OC(C)(C)C)[nH]c4c3)cc2)[nH]1.

What is the InChIKey of tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is RGBXTAOAVKJRNG-YKFIRYDISA-N. The full InChI is InChI=1S/C37H46N6O5/c1-35(2,3)47-33(44)42-20-8-12-30(42)31-38-23-29(39-31)26-16-13-24(14-17-26)10-7-11-25-15-18-27-28(22-25)41-32(40-27)37(46)19-9-21-43(37)34(45)48-36(4,5)6/h7,11,13-18,22-23,30,46H,8-10,12,19-21H2,1-6H3,(H,38,39)(H,40,41)/b11-7+/t30?,37-/m0/s1.

What are the key properties of tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 654.81 g/mol, XLogP of 7.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]prop-1-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130436479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).