2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid

C25H28N4O2 — CID 67794928

IUPAC2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
SMILESCCCCc1ncc(CNC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1C#N
InChIInChI=1S/C25H28N4O2/c1-2-3-13-24-28-17-22(29(24)18-21-12-8-7-11-20(21)15-26)16-27-23(25(30)31)14-19-9-5-4-6-10-19/h4-12,17,23,27H,2-3,13-14,16,18H2,1H3,(H,30,31)
InChIKeyGINPKOMLDZMKMT-UHFFFAOYSA-N
MW416.53 g/mol
LogP3.93
Rot. Bonds11

About 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid

2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid (PubChem CID 67794928) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
PubChem CID67794928
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
SMILESCCCCc1ncc(CNC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1C#N
InChIInChI=1S/C25H28N4O2/c1-2-3-13-24-28-17-22(29(24)18-21-12-8-7-11-20(21)15-26)16-27-23(25(30)31)14-19-9-5-4-6-10-19/h4-12,17,23,27H,2-3,13-14,16,18H2,1H3,(H,30,31)
InChIKeyGINPKOMLDZMKMT-UHFFFAOYSA-N
XLogP3.93
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]ethylamino]-4-phenylbutanoic acid
CID 54089538
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
methyl 2-benzyl-3-(3-benzyl-2-butylimidazol-4-yl)propanoate
CID 22400442
2-[[3-[(2-chlorophenyl)methyl]-2-[(Z)-prop-1-enyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid
CID 67795946
(2S)-2-[butanoyl-[[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]methyl]amino]-3-phenylpropanoic acid
CID 54573756
4-[[2-butyl-5-[2-[[(1S)-1-carboxy-2-thiophen-2-ylethyl]amino]ethyl]imidazol-1-yl]methyl]benzoic acid
CID 67795503
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
CID 141217282
(2S)-2-[[2-[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-methylpentanoic acid
CID 67858557

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid (CID 67794928) is 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid is CCCCc1ncc(CNC(Cc2ccccc2)C(=O)O)n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
The InChIKey is GINPKOMLDZMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-2-3-13-24-28-17-22(29(24)18-21-12-8-7-11-20(21)15-26)16-27-23(25(30)31)14-19-9-5-4-6-10-19/h4-12,17,23,27H,2-3,13-14,16,18H2,1H3,(H,30,31).
What are the key properties of 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid?
2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid has a molecular weight of 416.53 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3-[(2-cyanophenyl)methyl]imidazol-4-yl]methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67794928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).