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

C36H43FN6O4 — CID 56961320

IUPACtert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4F)cc3)cc2)[nH]1
InChIInChI=1S/C36H43FN6O4/c1-35(2,3)46-33(44)42-19-7-9-27(42)31-38-21-26(39-31)24-15-11-22(12-16-24)23-13-17-25(18-14-23)29-30(37)41-32(40-29)28-10-8-20-43(28)34(45)47-36(4,5)6/h11-18,21,27-28H,7-10,19-20H2,1-6H3,(H,38,39)(H,40,41)/t27-,28-/m0/s1
InChIKeyMUSFXWSMKWKFGW-NSOVKSMOSA-N
MW642.78 g/mol
LogP8.42
Rot. Bonds5

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

tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 56961320) has the molecular formula C36H43FN6O4 and a molecular weight of 642.78 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID56961320
Molecular FormulaC36H43FN6O4
Molecular Weight642.78 g/mol
Exact Mass642.33
IUPAC Nametert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4F)cc3)cc2)[nH]1
InChIInChI=1S/C36H43FN6O4/c1-35(2,3)46-33(44)42-19-7-9-27(42)31-38-21-26(39-31)24-15-11-22(12-16-24)23-13-17-25(18-14-23)29-30(37)41-32(40-29)28-10-8-20-43(28)34(45)47-36(4,5)6/h11-18,21,27-28H,7-10,19-20H2,1-6H3,(H,38,39)(H,40,41)/t27-,28-/m0/s1
InChIKeyMUSFXWSMKWKFGW-NSOVKSMOSA-N
XLogP8.42
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 58.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]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-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 56961320) is tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4nc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]c4F)cc3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is MUSFXWSMKWKFGW-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H43FN6O4/c1-35(2,3)46-33(44)42-19-7-9-27(42)31-38-21-26(39-31)24-15-11-22(12-16-24)23-13-17-25(18-14-23)29-30(37)41-32(40-29)28-10-8-20-43(28)34(45)47-36(4,5)6/h11-18,21,27-28H,7-10,19-20H2,1-6H3,(H,38,39)(H,40,41)/t27-,28-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 642.78 g/mol, XLogP of 8.42, 5 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-[4-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56961320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).