tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C41H49FN6O4 — CID 90053598

IUPACtert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4c3C3CCC4C3)c(F)c2)[nH]1
InChIInChI=1S/C41H49FN6O4/c1-40(2,3)51-38(49)47-17-7-9-32(47)36-43-21-30(45-36)23-13-14-26(29(42)20-23)27-15-16-28(35-25-12-11-24(19-25)34(27)35)31-22-44-37(46-31)33-10-8-18-48(33)39(50)52-41(4,5)6/h13-16,20-22,24-25,32-33H,7-12,17-19H2,1-6H3,(H,43,45)(H,44,46)/t24?,25?,32?,33-/m0/s1
InChIKeyGELQIZZZWWTZNT-MWGYYQCCSA-N
MW708.88 g/mol
LogP9.78
Rot. Bonds5

About tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 90053598) has the molecular formula C41H49FN6O4 and a molecular weight of 708.88 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID90053598
Molecular FormulaC41H49FN6O4
Molecular Weight708.88 g/mol
Exact Mass708.38
IUPAC Nametert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4c3C3CCC4C3)c(F)c2)[nH]1
InChIInChI=1S/C41H49FN6O4/c1-40(2,3)51-38(49)47-17-7-9-32(47)36-43-21-30(45-36)23-13-14-26(29(42)20-23)27-15-16-28(35-25-12-11-24(19-25)34(27)35)31-22-44-37(46-31)33-10-8-18-48(33)39(50)52-41(4,5)6/h13-16,20-22,24-25,32-33H,7-12,17-19H2,1-6H3,(H,43,45)(H,44,46)/t24?,25?,32?,33-/m0/s1
InChIKeyGELQIZZZWWTZNT-MWGYYQCCSA-N
XLogP9.78
TPSA116.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.88
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]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 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 90053598) is tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OC(C)(C)C)[nH]4)c4c3C3CCC4C3)c(F)c2)[nH]1.
What is the InChIKey of tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is GELQIZZZWWTZNT-MWGYYQCCSA-N. The full InChI is InChI=1S/C41H49FN6O4/c1-40(2,3)51-38(49)47-17-7-9-32(47)36-43-21-30(45-36)23-13-14-26(29(42)20-23)27-15-16-28(35-25-12-11-24(19-25)34(27)35)31-22-44-37(46-31)33-10-8-18-48(33)39(50)52-41(4,5)6/h13-16,20-22,24-25,32-33H,7-12,17-19H2,1-6H3,(H,43,45)(H,44,46)/t24?,25?,32?,33-/m0/s1.
What are the key properties of tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 708.88 g/mol, XLogP of 9.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-fluoro-4-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90053598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).