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

C35H44N6O5S — CID 129068073

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

tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129068073) has the molecular formula C35H44N6O5S and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 129068073
• Molecular Formula: C35H44N6O5S
• Molecular Weight: 660.84 g/mol
• Exact Mass: 660.31
• IUPAC Name: tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(/C=C/Cc3ccc4nc([C@@]5(O)CCCN5C(=O)OC(C)(C)C)[nH]c4c3)s2)[nH]1
• InChI: InChI=1S/C35H44N6O5S/c1-33(2,3)45-31(42)40-18-8-12-27(40)29-36-21-26(37-29)28-16-14-23(47-28)11-7-10-22-13-15-24-25(20-22)39-30(38-24)35(44)17-9-19-41(35)32(43)46-34(4,5)6/h7,11,13-16,20-21,27,44H,8-10,12,17-19H2,1-6H3,(H,36,37)(H,38,39)/b11-7+/t27-,35-/m0/s1
• InChIKey: NZTLMPPMIQVALS-LDLAOJNJSA-N
• XLogP: 7.52
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 129068073) is tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(/C=C/Cc3ccc4nc([C@@]5(O)CCCN5C(=O)OC(C)(C)C)[nH]c4c3)s2)[nH]1.

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

The InChIKey is NZTLMPPMIQVALS-LDLAOJNJSA-N. The full InChI is InChI=1S/C35H44N6O5S/c1-33(2,3)45-31(42)40-18-8-12-27(40)29-36-21-26(37-29)28-16-14-23(47-28)11-7-10-22-13-15-24-25(20-22)39-30(38-24)35(44)17-9-19-41(35)32(43)46-34(4,5)6/h7,11,13-16,20-21,27,44H,8-10,12,17-19H2,1-6H3,(H,36,37)(H,38,39)/b11-7+/t27-,35-/m0/s1.

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

tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 660.84 g/mol, XLogP of 7.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-hydroxy-2-[6-[(E)-3-[5-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]prop-2-enyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129068073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).