tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C35H44FN3O5 — CID 71191241

IUPACtert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C1CC1)c1ccccc1
InChIInChI=1S/C35H44FN3O5/c1-22(23-10-8-7-9-11-23)37-33(41)30-31(24-12-13-24)39(32(38-30)25-14-16-26(36)17-15-25)19-18-27-20-28(43-35(5,6)42-27)21-29(40)44-34(2,3)4/h7-11,14-17,22,24,27-28H,12-13,18-21H2,1-6H3,(H,37,41)/t22-,27-,28-/m1/s1
InChIKeyHDOUMWZWZMLMGJ-MWVDVNALSA-N
MW605.75 g/mol
LogP7.09
Rot. Bonds10

About tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 71191241) has the molecular formula C35H44FN3O5 and a molecular weight of 605.75 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID71191241
Molecular FormulaC35H44FN3O5
Molecular Weight605.75 g/mol
Exact Mass605.33
IUPAC Nametert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESC[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C1CC1)c1ccccc1
InChIInChI=1S/C35H44FN3O5/c1-22(23-10-8-7-9-11-23)37-33(41)30-31(24-12-13-24)39(32(38-30)25-14-16-26(36)17-15-25)19-18-27-20-28(43-35(5,6)42-27)21-29(40)44-34(2,3)4/h7-11,14-17,22,24,27-28H,12-13,18-21H2,1-6H3,(H,37,41)/t22-,27-,28-/m1/s1
InChIKeyHDOUMWZWZMLMGJ-MWVDVNALSA-N
XLogP7.09
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 71191241) is tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is C[C@@H](NC(=O)c1nc(-c2ccc(F)cc2)n(CC[C@@H]2C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O2)c1C1CC1)c1ccccc1.
What is the InChIKey of tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is HDOUMWZWZMLMGJ-MWVDVNALSA-N. The full InChI is InChI=1S/C35H44FN3O5/c1-22(23-10-8-7-9-11-23)37-33(41)30-31(24-12-13-24)39(32(38-30)25-14-16-26(36)17-15-25)19-18-27-20-28(43-35(5,6)42-27)21-29(40)44-34(2,3)4/h7-11,14-17,22,24,27-28H,12-13,18-21H2,1-6H3,(H,37,41)/t22-,27-,28-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 605.75 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6R)-6-[2-[5-cyclopropyl-2-(4-fluorophenyl)-4-[[(1R)-1-phenylethyl]carbamoyl]imidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 71191241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).