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

C28H33Cl2N3O4 — CID 56602806

IUPAC3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-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(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIInChI=1S/C28H33Cl2N3O4/c1-27(2,3)12-10-22(17-6-8-18(9-7-17)25(36)31-13-11-23(34)35)33-26(37)24(32-28(33,4)5)19-14-20(29)16-21(30)15-19/h6-9,14-16,22H,10-13H2,1-5H3,(H,31,36)(H,34,35)/t22-/m1/s1
InChIKeyBQSBUXFNJUOCGS-JOCHJYFZSA-N
MW546.50 g/mol
LogP6.13
Rot. Bonds9

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

3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (PubChem CID 56602806) has the molecular formula C28H33Cl2N3O4 and a molecular weight of 546.50 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid
PubChem CID56602806
Molecular FormulaC28H33Cl2N3O4
Molecular Weight546.50 g/mol
Exact Mass545.18
IUPAC Name3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-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(c2cc(Cl)cc(Cl)c2)=NC1(C)C
InChIInChI=1S/C28H33Cl2N3O4/c1-27(2,3)12-10-22(17-6-8-18(9-7-17)25(36)31-13-11-23(34)35)33-26(37)24(32-28(33,4)5)19-14-20(29)16-21(30)15-19/h6-9,14-16,22H,10-13H2,1-5H3,(H,31,36)(H,34,35)/t22-/m1/s1
InChIKeyBQSBUXFNJUOCGS-JOCHJYFZSA-N
XLogP6.13
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 56.13
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-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid (CID 56602806) is 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-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(c2cc(Cl)cc(Cl)c2)=NC1(C)C.
What is the InChIKey of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is BQSBUXFNJUOCGS-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H33Cl2N3O4/c1-27(2,3)12-10-22(17-6-8-18(9-7-17)25(36)31-13-11-23(34)35)33-26(37)24(32-28(33,4)5)19-14-20(29)16-21(30)15-19/h6-9,14-16,22H,10-13H2,1-5H3,(H,31,36)(H,34,35)/t22-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[4-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 546.50 g/mol, XLogP of 6.13, 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-(3,5-dichlorophenyl)-2,2-dimethyl-5-oxoimidazol-1-yl]-4,4-dimethylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 56602806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).