tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C38H44N6O5 — CID 58316418

IUPACtert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4occc34)cc2)[nH]1
InChIInChI=1S/C38H44N6O5/c1-37(2,3)48-35(45)43-18-7-9-30(43)33-39-21-28(41-33)24-13-11-23(12-14-24)25-15-16-27(32-26(25)17-20-47-32)29-22-40-34(42-29)31-10-8-19-44(31)36(46)49-38(4,5)6/h11-17,20-22,30-31H,7-10,18-19H2,1-6H3,(H,39,41)(H,40,42)/t30-,31-/m0/s1
InChIKeyRKCDWKNGWUZSBP-CONSDPRKSA-N
MW664.81 g/mol
LogP9.02
Rot. Bonds5

About tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58316418) has the molecular formula C38H44N6O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58316418
Molecular FormulaC38H44N6O5
Molecular Weight664.81 g/mol
Exact Mass664.34
IUPAC Nametert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4occc34)cc2)[nH]1
InChIInChI=1S/C38H44N6O5/c1-37(2,3)48-35(45)43-18-7-9-30(43)33-39-21-28(41-33)24-13-11-23(12-14-24)25-15-16-27(32-26(25)17-20-47-32)29-22-40-34(42-29)31-10-8-19-44(31)36(46)49-38(4,5)6/h11-17,20-22,30-31H,7-10,18-19H2,1-6H3,(H,39,41)(H,40,42)/t30-,31-/m0/s1
InChIKeyRKCDWKNGWUZSBP-CONSDPRKSA-N
XLogP9.02
TPSA129.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 59.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58316418) is tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4occc34)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is RKCDWKNGWUZSBP-CONSDPRKSA-N. The full InChI is InChI=1S/C38H44N6O5/c1-37(2,3)48-35(45)43-18-7-9-30(43)33-39-21-28(41-33)24-13-11-23(12-14-24)25-15-16-27(32-26(25)17-20-47-32)29-22-40-34(42-29)31-10-8-19-44(31)36(46)49-38(4,5)6/h11-17,20-22,30-31H,7-10,18-19H2,1-6H3,(H,39,41)(H,40,42)/t30-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 664.81 g/mol, XLogP of 9.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58316418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).