tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C41H50N6O4 — CID 142771667

IUPACtert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc(-c2ccccc2)c1C=CC=Cc1cnc([C@@H]2CCCN2C(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C41H50N6O4/c1-27-23-29(33-26-43-37(45-33)35-20-14-22-47(35)39(49)51-41(5,6)7)24-32(28-15-9-8-10-16-28)31(27)18-12-11-17-30-25-42-36(44-30)34-19-13-21-46(34)38(48)50-40(2,3)4/h8-12,15-18,23-26,34-35H,13-14,19-22H2,1-7H3,(H,42,44)(H,43,45)/t34-,35-/m0/s1
InChIKeyCARSAKXYUXXMDI-PXLJZGITSA-N
MW690.89 g/mol
LogP9.65
Rot. Bonds7

About tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 142771667) has the molecular formula C41H50N6O4 and a molecular weight of 690.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID142771667
Molecular FormulaC41H50N6O4
Molecular Weight690.89 g/mol
Exact Mass690.39
IUPAC Nametert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc(-c2ccccc2)c1C=CC=Cc1cnc([C@@H]2CCCN2C(=O)OC(C)(C)C)[nH]1
InChIInChI=1S/C41H50N6O4/c1-27-23-29(33-26-43-37(45-33)35-20-14-22-47(35)39(49)51-41(5,6)7)24-32(28-15-9-8-10-16-28)31(27)18-12-11-17-30-25-42-36(44-30)34-19-13-21-46(34)38(48)50-40(2,3)4/h8-12,15-18,23-26,34-35H,13-14,19-22H2,1-7H3,(H,42,44)(H,43,45)/t34-,35-/m0/s1
InChIKeyCARSAKXYUXXMDI-PXLJZGITSA-N
XLogP9.65
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 142771667) is tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is Cc1cc(-c2cnc([C@@H]3CCCN3C(=O)OC(C)(C)C)[nH]2)cc(-c2ccccc2)c1C=CC=Cc1cnc([C@@H]2CCCN2C(=O)OC(C)(C)C)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CARSAKXYUXXMDI-PXLJZGITSA-N. The full InChI is InChI=1S/C41H50N6O4/c1-27-23-29(33-26-43-37(45-33)35-20-14-22-47(35)39(49)51-41(5,6)7)24-32(28-15-9-8-10-16-28)31(27)18-12-11-17-30-25-42-36(44-30)34-19-13-21-46(34)38(48)50-40(2,3)4/h8-12,15-18,23-26,34-35H,13-14,19-22H2,1-7H3,(H,42,44)(H,43,45)/t34-,35-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 690.89 g/mol, XLogP of 9.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[2-methyl-4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenylphenyl]buta-1,3-dienyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142771667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).