2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C23H32N6O5 — CID 22705772

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H32N6O5/c1-14(2)8-17(24)21(31)29-18(10-16-11-25-13-27-16)22(32)26-12-20(30)28-19(23(33)34)9-15-6-4-3-5-7-15/h3-7,11,13-14,17-19H,8-10,12,24H2,1-2H3,(H,25,27)(H,26,32)(H,28,30)(H,29,31)(H,33,34)
InChIKeyQFTVOHJEHYZOMU-UHFFFAOYSA-N
MW472.55 g/mol
LogP-0.26
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 22705772) has the molecular formula C23H32N6O5 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID22705772
Molecular FormulaC23H32N6O5
Molecular Weight472.55 g/mol
Exact Mass472.24
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H32N6O5/c1-14(2)8-17(24)21(31)29-18(10-16-11-25-13-27-16)22(32)26-12-20(30)28-19(23(33)34)9-15-6-4-3-5-7-15/h3-7,11,13-14,17-19H,8-10,12,24H2,1-2H3,(H,25,27)(H,26,32)(H,28,30)(H,29,31)(H,33,34)
InChIKeyQFTVOHJEHYZOMU-UHFFFAOYSA-N
XLogP-0.26
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 5-0.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18496776
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18251838
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 22705632
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702719
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 15296040
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18495693
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 175739057
4-[(2-amino-4-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22704701
(3S)-3-[[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 102210091
(3S)-3-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 15953367
2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18497987
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 101040131

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 22705772) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is QFTVOHJEHYZOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5/c1-14(2)8-17(24)21(31)29-18(10-16-11-25-13-27-16)22(32)26-12-20(30)28-19(23(33)34)9-15-6-4-3-5-7-15/h3-7,11,13-14,17-19H,8-10,12,24H2,1-2H3,(H,25,27)(H,26,32)(H,28,30)(H,29,31)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 472.55 g/mol, XLogP of -0.26, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22705772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).