2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide

C23H32N6O4 — CID 23277320

IUPAC2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(C)=O)C(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H32N6O4/c1-4-14(2)20(23(33)28-18(21(24)31)10-16-8-6-5-7-9-16)29-22(32)19(27-15(3)30)11-17-12-25-13-26-17/h5-9,12-14,18-20H,4,10-11H2,1-3H3,(H2,24,31)(H,25,26)(H,27,30)(H,28,33)(H,29,32)
InChIKeyLIDXWSGXOWMAFD-UHFFFAOYSA-N
MW456.55 g/mol
LogP0.20
Rot. Bonds12

About 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide

2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide (PubChem CID 23277320) has the molecular formula C23H32N6O4 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide.

Molecular Properties

Compound Name2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
PubChem CID23277320
Molecular FormulaC23H32N6O4
Molecular Weight456.55 g/mol
Exact Mass456.25
IUPAC Name2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
SMILESCCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(C)=O)C(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H32N6O4/c1-4-14(2)20(23(33)28-18(21(24)31)10-16-8-6-5-7-9-16)29-22(32)19(27-15(3)30)11-17-12-25-13-26-17/h5-9,12-14,18-20H,4,10-11H2,1-3H3,(H2,24,31)(H,25,26)(H,27,30)(H,28,33)(H,29,32)
InChIKeyLIDXWSGXOWMAFD-UHFFFAOYSA-N
XLogP0.20
TPSA159.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 50.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748485
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22655463
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoic acid
CID 19953756
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 11665146
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18748561
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid
CID 22657434
(4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
CID 102058585
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18498007
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 19997389
(4S)-4-amino-5-[[(2S,3S)-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 134827053
(3S)-3-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-oxobutanoic acid
CID 71699518
3-[[(2S)-1-[[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-methoxy-3-oxopropanoic acid
CID 67934444

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide?
The IUPAC name of 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide (CID 23277320) is 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide.
What is the SMILES notation for 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide?
The canonical SMILES for 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide is CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(C)=O)C(=O)NC(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide?
The InChIKey is LIDXWSGXOWMAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O4/c1-4-14(2)20(23(33)28-18(21(24)31)10-16-8-6-5-7-9-16)29-22(32)19(27-15(3)30)11-17-12-25-13-26-17/h5-9,12-14,18-20H,4,10-11H2,1-3H3,(H2,24,31)(H,25,26)(H,27,30)(H,28,33)(H,29,32).
What are the key properties of 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide?
2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide has a molecular weight of 456.55 g/mol, XLogP of 0.20, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide is sourced from PubChem (CID 23277320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).