2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid

C38H46Cl2F2N6O10 — CID 155162831

IUPAC2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cn1ccn(Cc2cc(Cl)cc(Cl)c2)c1=O)C(=O)O)C(=O)O.CC(C)CC(NC(Cn1ccn(Cc2cc(F)cc(F)c2)c1=O)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O5.C19H23F2N3O5/c2*1-11(2)5-15(17(25)26)22-16(18(27)28)10-24-4-3-23(19(24)29)9-12-6-13(20)8-14(21)7-12/h2*3-4,6-8,11,15-16,22H,5,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGAPIBTOIFQEZSX-UHFFFAOYSA-N
MW855.72 g/mol
LogP4.07
Rot. Bonds20

About 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid

2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid (PubChem CID 155162831) has the molecular formula C38H46Cl2F2N6O10 and a molecular weight of 855.72 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
PubChem CID155162831
Molecular FormulaC38H46Cl2F2N6O10
Molecular Weight855.72 g/mol
Exact Mass854.26
IUPAC Name2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(Cn1ccn(Cc2cc(Cl)cc(Cl)c2)c1=O)C(=O)O)C(=O)O.CC(C)CC(NC(Cn1ccn(Cc2cc(F)cc(F)c2)c1=O)C(=O)O)C(=O)O
InChIInChI=1S/C19H23Cl2N3O5.C19H23F2N3O5/c2*1-11(2)5-15(17(25)26)22-16(18(27)28)10-24-4-3-23(19(24)29)9-12-6-13(20)8-14(21)7-12/h2*3-4,6-8,11,15-16,22H,5,9-10H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyGAPIBTOIFQEZSX-UHFFFAOYSA-N
XLogP4.07
TPSA227.12 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.72
LogP ≤ 54.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-carboxy-2-[3-[(3-fluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572978
1-[[(1S)-1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-2-propan-2-ylcyclopropane-1-carboxylic acid
CID 142141704
2-[[1-carboxy-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-[2-[[1-carboxy-2-[3-[2-(3-fluorophenyl)ethyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoyl]oxy-4-methyl-1-oxopentan-2-yl]amino]-3-(5-phenylfuran-2-yl)propanoic acid
CID 155162821
2-[carboxy-[2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid
CID 22143842
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]pyrazol-3-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572931
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-methoxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573106
2-[[1-cyclopentyloxy-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573096
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]propanoic acid
CID 10276063
(2S)-2-[[(1S)-1-carboxy-2-[4-[(3,5-dichlorophenyl)methylamino]phenyl]ethyl]amino]-4-methylpentanoic acid
CID 58633180
(2S)-3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-2-[[(2S)-4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]amino]propanoic acid
CID 58632940
2-[[3-[3-[(3,5-dichlorophenyl)methyl]imidazol-4-yl]-1-[1-(2,2-dimethylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]amino]-4-methylpentanoic acid
CID 23573103
2-[[1-carboxy-2-[2-[(3,5-dichlorophenyl)methyl]-1,3-thiazol-4-yl]ethyl]amino]-4-methylpentanoic acid
CID 23572932

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid (CID 155162831) is 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(Cn1ccn(Cc2cc(Cl)cc(Cl)c2)c1=O)C(=O)O)C(=O)O.CC(C)CC(NC(Cn1ccn(Cc2cc(F)cc(F)c2)c1=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
The InChIKey is GAPIBTOIFQEZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N3O5.C19H23F2N3O5/c2*1-11(2)5-15(17(25)26)22-16(18(27)28)10-24-4-3-23(19(24)29)9-12-6-13(20)8-14(21)7-12/h2*3-4,6-8,11,15-16,22H,5,9-10H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid?
2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid has a molecular weight of 855.72 g/mol, XLogP of 4.07, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[3-[(3,5-dichlorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid;2-[[1-carboxy-2-[3-[(3,5-difluorophenyl)methyl]-2-oxoimidazol-1-yl]ethyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155162831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).