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

C21H36N6O5 — CID 22705629

IUPAC2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H36N6O5/c1-11(2)6-15(22)19(29)26-16(8-14-9-23-10-24-14)20(30)25-13(5)18(28)27-17(21(31)32)7-12(3)4/h9-13,15-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)(H,31,32)
InChIKeyFZXRBRAOOFYSAD-UHFFFAOYSA-N
MW452.56 g/mol
LogP-0.07
Rot. Bonds13

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

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 22705629) has the molecular formula C21H36N6O5 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID22705629
Molecular FormulaC21H36N6O5
Molecular Weight452.56 g/mol
Exact Mass452.27
IUPAC Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C21H36N6O5/c1-11(2)6-15(22)19(29)26-16(8-14-9-23-10-24-14)20(30)25-13(5)18(28)27-17(21(31)32)7-12(3)4/h9-13,15-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)(H,31,32)
InChIKeyFZXRBRAOOFYSAD-UHFFFAOYSA-N
XLogP-0.07
TPSA179.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic 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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 134827323
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 145455737
(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
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 22702758
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18745267
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18492838
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoic acid
CID 22702628
2-[[2-[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18492700
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
(2R)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103870414
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 145456436

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 22705629) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid is CC(C)CC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is FZXRBRAOOFYSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6O5/c1-11(2)6-15(22)19(29)26-16(8-14-9-23-10-24-14)20(30)25-13(5)18(28)27-17(21(31)32)7-12(3)4/h9-13,15-17H,6-8,22H2,1-5H3,(H,23,24)(H,25,30)(H,26,29)(H,27,28)(H,31,32).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 452.56 g/mol, XLogP of -0.07, 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]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 22705629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).