4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

C16H25N5O6 — CID 18232317

IUPAC4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C16H25N5O6/c1-8(2)13(17)15(25)20-10(3-4-12(22)23)14(24)21-11(16(26)27)5-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyYDPFWRVQHFWBKI-UHFFFAOYSA-N
MW383.41 g/mol
LogP-1.15
Rot. Bonds11

About 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18232317) has the molecular formula C16H25N5O6 and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
PubChem CID18232317
Molecular FormulaC16H25N5O6
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Name4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
SMILESCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C16H25N5O6/c1-8(2)13(17)15(25)20-10(3-4-12(22)23)14(24)21-11(16(26)27)5-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27)
InChIKeyYDPFWRVQHFWBKI-UHFFFAOYSA-N
XLogP-1.15
TPSA187.50 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.41
LogP ≤ 5-1.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic 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

4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18747201
4-[(2-amino-3-methylpentanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18293579
(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 24812396
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid
CID 18747258
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18748402
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]butanedioic acid
CID 18293574
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18746023
4-amino-5-[[4-carboxy-1-[[3-carboxy-1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18264512
4-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
CID 18239037
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18748617
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-4-oxobutanoic acid
CID 18224239
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18747460

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 18232317) is 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is CC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is YDPFWRVQHFWBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O6/c1-8(2)13(17)15(25)20-10(3-4-12(22)23)14(24)21-11(16(26)27)5-9-6-18-7-19-9/h6-8,10-11,13H,3-5,17H2,1-2H3,(H,18,19)(H,20,25)(H,21,24)(H,22,23)(H,26,27).
What are the key properties of 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?
4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 383.41 g/mol, XLogP of -1.15, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-methylbutanoyl)amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18232317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).