2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid

C23H30N4O3 — CID 20623000

IUPAC2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(NCc2cnc[nH]2)cc1C#CC(C)(C)C)C(=O)O
InChIInChI=1S/C23H30N4O3/c1-15(2)10-20(22(29)30)27-21(28)19-7-6-17(25-13-18-12-24-14-26-18)11-16(19)8-9-23(3,4)5/h6-7,11-12,14-15,20,25H,10,13H2,1-5H3,(H,24,26)(H,27,28)(H,29,30)
InChIKeyWIMAIIMXJVCQCY-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.65
Rot. Bonds8

About 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid

2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 20623000) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
PubChem CID20623000
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(NCc2cnc[nH]2)cc1C#CC(C)(C)C)C(=O)O
InChIInChI=1S/C23H30N4O3/c1-15(2)10-20(22(29)30)27-21(28)19-7-6-17(25-13-18-12-24-14-26-18)11-16(19)8-9-23(3,4)5/h6-7,11-12,14-15,20,25H,10,13H2,1-5H3,(H,24,26)(H,27,28)(H,29,30)
InChIKeyWIMAIIMXJVCQCY-UHFFFAOYSA-N
XLogP3.65
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2,5-diphenylbenzoyl]amino]-4-methylpentanoic acid
CID 59927003
2,3,3-trimethylbutan-2-yl 2-[[4-(1H-imidazol-5-ylmethylamino)-2-(2-methylphenyl)benzoyl]amino]-4-methylpentanoate
CID 118909162
(2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 11519484
3-cyclohexyl-2-[[4-(1H-imidazol-5-ylmethylamino)-2-phenylbenzoyl]amino]propanoic acid
CID 20623660
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18235965
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 134826265
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 145453618
(2S)-2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 121483784
2-[[2-[(2-benzamidoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 569657
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 70037912
(2S)-2-[[5-[4-(1H-imidazol-5-ylmethylamino)phenyl]furan-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 142832385

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid (CID 20623000) is 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(NCc2cnc[nH]2)cc1C#CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is WIMAIIMXJVCQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-15(2)10-20(22(29)30)27-21(28)19-7-6-17(25-13-18-12-24-14-26-18)11-16(19)8-9-23(3,4)5/h6-7,11-12,14-15,20,25H,10,13H2,1-5H3,(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid?
2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 410.52 g/mol, XLogP of 3.65, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-dimethylbut-1-ynyl)-4-(1H-imidazol-5-ylmethylamino)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 20623000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).