2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

C25H27Cl2N3O3 — CID 67858633

IUPAC2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCCCc1nc(Cl)c(CC(=O)NC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27Cl2N3O3/c1-2-3-13-22-29-24(27)21(30(22)16-18-11-7-8-12-19(18)26)15-23(31)28-20(25(32)33)14-17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,28,31)(H,32,33)
InChIKeyZHSZPLDISBFCFJ-UHFFFAOYSA-N
MW488.42 g/mol
LogP4.94
Rot. Bonds11

About 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 67858633) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID67858633
Molecular FormulaC25H27Cl2N3O3
Molecular Weight488.42 g/mol
Exact Mass487.14
IUPAC Name2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCCCc1nc(Cl)c(CC(=O)NC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIInChI=1S/C25H27Cl2N3O3/c1-2-3-13-22-29-24(27)21(30(22)16-18-11-7-8-12-19(18)26)15-23(31)28-20(25(32)33)14-17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,28,31)(H,32,33)
InChIKeyZHSZPLDISBFCFJ-UHFFFAOYSA-N
XLogP4.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]-5-phenylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54139201
(2S)-2-[[2-[3-[(2-chlorophenyl)methyl]-2-propylsulfanylimidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54436374
2-[2-butyl-5-chloro-3-[[4-(3-phenylpropanoylamino)phenyl]methyl]imidazol-4-yl]acetic acid
CID 15356437
(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557
2-[2-butyl-5-chloro-3-[(2-propoxyphenyl)methyl]imidazol-4-yl]acetic acid
CID 20521508
1-[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]-2-methylpropan-1-one
CID 18315589
4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid
CID 87219092
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]methanol
CID 19094237
ethyl 1-[1-[4-[[2-butyl-4-chloro-5-(2-methoxy-2-oxoethyl)imidazol-1-yl]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]-2-methylpyrrole-3-carboxylate
CID 19797537

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid (CID 67858633) is 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is CCCCc1nc(Cl)c(CC(=O)NC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl.
What is the InChIKey of 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZHSZPLDISBFCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-2-3-13-22-29-24(27)21(30(22)16-18-11-7-8-12-19(18)26)15-23(31)28-20(25(32)33)14-17-9-5-4-6-10-17/h4-12,20H,2-3,13-16H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 488.42 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 67858633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).