2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid

C28H34N4O5 — CID 59102976

IUPAC2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C28H34N4O5/c1-28(2,3)27(36)30-22(12-8-11-19-9-6-5-7-10-19)25(33)31-23-17-32(18-29-23)24(26(34)35)20-13-15-21(37-4)16-14-20/h5-7,9-10,13-18,22,24H,8,11-12H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t22-,24?/m1/s1
InChIKeyCULYSDUEMGDANU-LETIRJCYSA-N
MW506.60 g/mol
LogP4.06
Rot. Bonds11

About 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid

2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid (PubChem CID 59102976) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid
PubChem CID59102976
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)C)c2)cc1
InChIInChI=1S/C28H34N4O5/c1-28(2,3)27(36)30-22(12-8-11-19-9-6-5-7-10-19)25(33)31-23-17-32(18-29-23)24(26(34)35)20-13-15-21(37-4)16-14-20/h5-7,9-10,13-18,22,24H,8,11-12H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t22-,24?/m1/s1
InChIKeyCULYSDUEMGDANU-LETIRJCYSA-N
XLogP4.06
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic 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

(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-[2-(dimethylamino)-2-oxo-1-(4-phenylphenyl)ethyl]imidazol-4-yl]-5-phenylpentanamide;methane
CID 159737472
2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(1-naphthalen-2-yl-2-oxo-2-pyrrolidin-1-ylethyl)imidazol-4-yl]-5-phenylpentanamide
CID 20710787
tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59975725
methyl (2R)-1-[2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetyl]pyrrolidine-2-carboxylate;dihydrochloride
CID 169431305
tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-fluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-5-phenylpentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59975917
3-[[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]methyl]-N,N-dimethylbenzamide
CID 59976069
(2R)-2-[(3-amino-3-methylbutanoyl)amino]-N-[1-[(2S)-2-(4-methoxyphenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]imidazol-4-yl]-5-phenylpentanamide
CID 129095116
methane;2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157281718
tert-butyl N-[1-[[(2R)-1-[[1-[1-(4-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 59975926
2-amino-N-[(2R)-1-[[1-[1-(4-ethoxyphenyl)-2-oxo-2-pyrrolidin-1-ylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 169432141
2-amino-N-[(2R)-1-[[1-[2-[4-(4-methoxybenzoyl)piperidin-1-yl]-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide;dihydrochloride
CID 169423889
methyl 1-[2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-phenylbutanoyl]amino]imidazol-1-yl]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 59975894

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid (CID 59102976) is 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(C(=O)O)n2cnc(NC(=O)[C@@H](CCCc3ccccc3)NC(=O)C(C)(C)C)c2)cc1.
What is the InChIKey of 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is CULYSDUEMGDANU-LETIRJCYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-28(2,3)27(36)30-22(12-8-11-19-9-6-5-7-10-19)25(33)31-23-17-32(18-29-23)24(26(34)35)20-13-15-21(37-4)16-14-20/h5-7,9-10,13-18,22,24H,8,11-12H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t22-,24?/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid?
2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 506.60 g/mol, XLogP of 4.06, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-(2,2-dimethylpropanoylamino)-5-phenylpentanoyl]amino]imidazol-1-yl]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 59102976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).