(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid

C25H27FN4O3 — CID 70302892

IUPAC(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1cccc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C25H27FN4O3/c26-21-9-7-18(8-10-21)20(16-23-28-12-13-29-23)15-17-4-3-5-19(14-17)24(31)30-22(25(32)33)6-1-2-11-27/h3-5,7-10,12-15,22H,1-2,6,11,16,27H2,(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1
InChIKeyMHQDCHGRQYCRSK-QFIPXVFZSA-N
MW450.51 g/mol
LogP3.64
Rot. Bonds11

About (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid

(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid (PubChem CID 70302892) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid
PubChem CID70302892
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Name(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)c1cccc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C25H27FN4O3/c26-21-9-7-18(8-10-21)20(16-23-28-12-13-29-23)15-17-4-3-5-19(14-17)24(31)30-22(25(32)33)6-1-2-11-27/h3-5,7-10,12-15,22H,1-2,6,11,16,27H2,(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1
InChIKeyMHQDCHGRQYCRSK-QFIPXVFZSA-N
XLogP3.64
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-{[(1H-imidazol-4-ylmethyl)amino]methyl}-2-(2-methylphenyl)phenyl)formamido]-4-(methylsulfanyl)butanoic acid
CID 9981319
(4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(4'-fluoro-[1,1'-biphenyl]-4-yl)methanone
CID 44138039
(2R)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 9933592
GGTI-2151 free base
CID 9938283
(S)-2-{4-[(1H-Imidazol-2-ylmethyl)-amino]-2-naphthalen-1-yl-benzoylamino}-4-methyl-pentanoic acid
CID 9955707
(2S)-2-[[2-(3,5-dimethylphenyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 44276567
(4-(1H-imidazol-2-yl)piperidin-1-yl)(4''-fluorobiphenyl-4-yl)methanone
CID 44565850
(2S)-2-[(2-benzhydryl-1H-imidazole-5-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 101886248
hippuryl-L-histidyl-L-leucine
CID 94418
(S)-2-(3-((1H-imidazol-5-yl)methyl)benzamido)-3-phenylpropanoic acid
CID 16124928
(S)-2-(3-((1H-imidazol-1-yl)methyl)benzamido)-3-phenylpropanoic acid
CID 16124929
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidazol-2-yl)-benzoylamino]-butyric acid methyl ester
CID 44290584

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid (CID 70302892) is (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)c1cccc(C=C(Cc2ncc[nH]2)c2ccc(F)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid?
The InChIKey is MHQDCHGRQYCRSK-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FN4O3/c26-21-9-7-18(8-10-21)20(16-23-28-12-13-29-23)15-17-4-3-5-19(14-17)24(31)30-22(25(32)33)6-1-2-11-27/h3-5,7-10,12-15,22H,1-2,6,11,16,27H2,(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid has a molecular weight of 450.51 g/mol, XLogP of 3.64, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-(1H-imidazol-2-yl)prop-1-enyl]benzoyl]amino]hexanoic acid is sourced from PubChem (CID 70302892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).