3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid

C29H35Cl2N3O4 — CID 70900565

IUPAC3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
SMILESCCCC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1C(CCC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H35Cl2N3O4/c1-5-13-29(4)33-26(21-15-22(30)17-23(31)16-21)28(38)34(29)24(11-6-18(2)3)19-7-9-20(10-8-19)27(37)32-14-12-25(35)36/h7-10,15-18,24H,5-6,11-14H2,1-4H3,(H,32,37)(H,35,36)
InChIKeyCHOJRXAFLKWKMH-UHFFFAOYSA-N
MW560.52 g/mol
LogP6.52
Rot. Bonds12

About 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid (PubChem CID 70900565) has the molecular formula C29H35Cl2N3O4 and a molecular weight of 560.52 g/mol. Its IUPAC name is 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
PubChem CID70900565
Molecular FormulaC29H35Cl2N3O4
Molecular Weight560.52 g/mol
Exact Mass559.20
IUPAC Name3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid
SMILESCCCC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1C(CCC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C29H35Cl2N3O4/c1-5-13-29(4)33-26(21-15-22(30)17-23(31)16-21)28(38)34(29)24(11-6-18(2)3)19-7-9-20(10-8-19)27(37)32-14-12-25(35)36/h7-10,15-18,24H,5-6,11-14H2,1-4H3,(H,32,37)(H,35,36)
InChIKeyCHOJRXAFLKWKMH-UHFFFAOYSA-N
XLogP6.52
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.52
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid (CID 70900565) is 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid is CCCC1(C)N=C(c2cc(Cl)cc(Cl)c2)C(=O)N1C(CCC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
The InChIKey is CHOJRXAFLKWKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N3O4/c1-5-13-29(4)33-26(21-15-22(30)17-23(31)16-21)28(38)34(29)24(11-6-18(2)3)19-7-9-20(10-8-19)27(37)32-14-12-25(35)36/h7-10,15-18,24H,5-6,11-14H2,1-4H3,(H,32,37)(H,35,36).
What are the key properties of 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid has a molecular weight of 560.52 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-(3,5-dichlorophenyl)-2-methyl-5-oxo-2-propylimidazol-1-yl]-4-methylpentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 70900565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).