tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C37H49FN4O6 — CID 58773072

IUPACtert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1c(C(=O)NCc2cccc(C(=O)N(C)C)c2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C37H49FN4O6/c1-23(2)32-31(34(44)39-22-24-11-10-12-26(19-24)35(45)41(8)9)40-33(25-13-15-27(38)16-14-25)42(32)18-17-28-20-29(47-37(6,7)46-28)21-30(43)48-36(3,4)5/h10-16,19,23,28-29H,17-18,20-22H2,1-9H3,(H,39,44)/t28-,29-/m1/s1
InChIKeyBDEHDYVEPBDTCZ-FQLXRVMXSA-N
MW664.82 g/mol
LogP6.48
Rot. Bonds11

About tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 58773072) has the molecular formula C37H49FN4O6 and a molecular weight of 664.82 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID58773072
Molecular FormulaC37H49FN4O6
Molecular Weight664.82 g/mol
Exact Mass664.36
IUPAC Nametert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1c(C(=O)NCc2cccc(C(=O)N(C)C)c2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1
InChIInChI=1S/C37H49FN4O6/c1-23(2)32-31(34(44)39-22-24-11-10-12-26(19-24)35(45)41(8)9)40-33(25-13-15-27(38)16-14-25)42(32)18-17-28-20-29(47-37(6,7)46-28)21-30(43)48-36(3,4)5/h10-16,19,23,28-29H,17-18,20-22H2,1-9H3,(H,39,44)/t28-,29-/m1/s1
InChIKeyBDEHDYVEPBDTCZ-FQLXRVMXSA-N
XLogP6.48
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773180
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
2-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 58773230
tert-butyl 2-[(4S,6S)-6-[2-[2-(4-fluorophenyl)-4-phenyl-3-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 122463320
benzyl 1-[2-[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carboxylate
CID 68930835
tert-butyl 2-[(4S,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 99652309
N-[(3-chloro-4-methylphenyl)methyl]-2-(4-fluorophenyl)-1-[2-(6-oxooxan-2-yl)ethyl]-5-propan-2-ylimidazole-4-carboxamide
CID 143131291
(2,3,4,5,6-pentafluorophenyl) 1-[2-[(4R,6S)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazole-4-carboxylate
CID 58773099
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(4-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 71776448
tert-butyl 2-[6-[2-[2-(4-fluorophenyl)-4-[(4-hydroxybenzoyl)amino]-3-(2,3,4,5,6-pentadeuteriophenyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 169440636
CID 157055906
CID 157055906
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-4-[[4-(2-hydroxyethoxy)phenyl]carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 158338092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 58773072) is tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-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-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1c(C(=O)NCc2cccc(C(=O)N(C)C)c2)nc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is BDEHDYVEPBDTCZ-FQLXRVMXSA-N. The full InChI is InChI=1S/C37H49FN4O6/c1-23(2)32-31(34(44)39-22-24-11-10-12-26(19-24)35(45)41(8)9)40-33(25-13-15-27(38)16-14-25)42(32)18-17-28-20-29(47-37(6,7)46-28)21-30(43)48-36(3,4)5/h10-16,19,23,28-29H,17-18,20-22H2,1-9H3,(H,39,44)/t28-,29-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 664.82 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6R)-6-[2-[4-[[3-(dimethylcarbamoyl)phenyl]methylcarbamoyl]-2-(4-fluorophenyl)-5-propan-2-ylimidazol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 58773072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).