tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C38H44N6O4 — CID 46908558

IUPACtert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4cc3c2)[nH]1
InChIInChI=1S/C38H44N6O4/c1-37(2,3)47-35(45)43-15-7-9-31(43)33-39-21-29(41-33)25-13-11-23-18-28-20-26(14-12-24(28)17-27(23)19-25)30-22-40-34(42-30)32-10-8-16-44(32)36(46)48-38(4,5)6/h11-14,17-22,31-32H,7-10,15-16H2,1-6H3,(H,39,41)(H,40,42)/t31-,32-/m0/s1
InChIKeyWQNBZLYLMKBTMB-ACHIHNKUSA-N
MW648.81 g/mol
LogP8.92
Rot. Bonds4

About tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 46908558) has the molecular formula C38H44N6O4 and a molecular weight of 648.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID46908558
Molecular FormulaC38H44N6O4
Molecular Weight648.81 g/mol
Exact Mass648.34
IUPAC Nametert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4cc3c2)[nH]1
InChIInChI=1S/C38H44N6O4/c1-37(2,3)47-35(45)43-15-7-9-31(43)33-39-21-29(41-33)25-13-11-23-18-28-20-26(14-12-24(28)17-27(23)19-25)30-22-40-34(42-30)32-10-8-16-44(32)36(46)48-38(4,5)6/h11-14,17-22,31-32H,7-10,15-16H2,1-6H3,(H,39,41)(H,40,42)/t31-,32-/m0/s1
InChIKeyWQNBZLYLMKBTMB-ACHIHNKUSA-N
XLogP8.92
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 46908558) is tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc4cc(-c5cnc([C@@H]6CCCN6C(=O)OC(C)(C)C)[nH]5)ccc4cc3c2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is WQNBZLYLMKBTMB-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H44N6O4/c1-37(2,3)47-35(45)43-15-7-9-31(43)33-39-21-29(41-33)25-13-11-23-18-28-20-26(14-12-24(28)17-27(23)19-25)30-22-40-34(42-30)32-10-8-16-44(32)36(46)48-38(4,5)6/h11-14,17-22,31-32H,7-10,15-16H2,1-6H3,(H,39,41)(H,40,42)/t31-,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 648.81 g/mol, XLogP of 8.92, 4 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-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46908558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).