3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

C28H34FN3O4 — CID 56602803

IUPAC3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C
InChIInChI=1S/C28H34FN3O4/c1-27(2,3)15-13-22(18-9-11-19(12-10-18)25(35)30-16-14-23(33)34)32-26(36)24(31-28(32,4)5)20-7-6-8-21(29)17-20/h6-12,17,22H,13-16H2,1-5H3,(H,30,35)(H,33,34)/t22-/m1/s1
InChIKeyMMKBNBIUZREYEN-JOCHJYFZSA-N
MW495.60 g/mol
LogP4.97
Rot. Bonds9

About 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 56602803) has the molecular formula C28H34FN3O4 and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID56602803
Molecular FormulaC28H34FN3O4
Molecular Weight495.60 g/mol
Exact Mass495.25
IUPAC Name3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C
InChIInChI=1S/C28H34FN3O4/c1-27(2,3)15-13-22(18-9-11-19(12-10-18)25(35)30-16-14-23(33)34)32-26(36)24(31-28(32,4)5)20-7-6-8-21(29)17-20/h6-12,17,22H,13-16H2,1-5H3,(H,30,35)(H,33,34)/t22-/m1/s1
InChIKeyMMKBNBIUZREYEN-JOCHJYFZSA-N
XLogP4.97
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 56602803) is 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2)=NC1(C)C.
What is the InChIKey of 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is MMKBNBIUZREYEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H34FN3O4/c1-27(2,3)15-13-22(18-9-11-19(12-10-18)25(35)30-16-14-23(33)34)32-26(36)24(31-28(32,4)5)20-7-6-8-21(29)17-20/h6-12,17,22H,13-16H2,1-5H3,(H,30,35)(H,33,34)/t22-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 495.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[4-(3-fluorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 56602803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).