3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid

C26H30N4O3 — CID 20623660

IUPAC3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
SMILESO=C(NC(CC1CCCCC1)C(=O)O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1
InChIInChI=1S/C26H30N4O3/c31-25(30-24(26(32)33)13-18-7-3-1-4-8-18)22-12-11-20(28-16-21-15-27-17-29-21)14-23(22)19-9-5-2-6-10-19/h2,5-6,9-12,14-15,17-18,24,28H,1,3-4,7-8,13,16H2,(H,27,29)(H,30,31)(H,32,33)
InChIKeyACNGNOIXIMQLBX-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.84
Rot. Bonds9

About 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid

3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid (PubChem CID 20623660) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
PubChem CID20623660
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
SMILESO=C(NC(CC1CCCCC1)C(=O)O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1
InChIInChI=1S/C26H30N4O3/c31-25(30-24(26(32)33)13-18-7-3-1-4-8-18)22-12-11-20(28-16-21-15-27-17-29-21)14-23(22)19-9-5-2-6-10-19/h2,5-6,9-12,14-15,17-18,24,28H,1,3-4,7-8,13,16H2,(H,27,29)(H,30,31)(H,32,33)
InChIKeyACNGNOIXIMQLBX-UHFFFAOYSA-N
XLogP4.84
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
CID 59927003
2-[[4-[3-(1H-imidazol-5-yl)propanoylamino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623362
2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate
CID 118909162
2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 20623000
(2S)-2-[[4-[[1H-imidazol-5-yl-(2,3,4-trimethylcyclohexa-2,4-dien-1-yl)methyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54017840
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
2-[(2-cyclobutylacetyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107864176
(2S)-2-[[4-[(E)-2-(1H-imidazol-5-yl)ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926794
3-cyclohexyl-2-(2H-triazole-4-carbonylamino)propanoic acid
CID 114264473
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2R)-2-[[2-(cyclohexylmethyl)-4-oxo-4-thiophen-2-ylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 70052187

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid (CID 20623660) is 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid is O=C(NC(CC1CCCCC1)C(=O)O)c1ccc(NCc2cnc[nH]2)cc1-c1ccccc1.
What is the InChIKey of 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid?
The InChIKey is ACNGNOIXIMQLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-25(30-24(26(32)33)13-18-7-3-1-4-8-18)22-12-11-20(28-16-21-15-27-17-29-21)14-23(22)19-9-5-2-6-10-19/h2,5-6,9-12,14-15,17-18,24,28H,1,3-4,7-8,13,16H2,(H,27,29)(H,30,31)(H,32,33).
What are the key properties of 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid?
3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid has a molecular weight of 446.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 20623660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).