5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C22H31N5O8 — CID 18482055

IUPAC5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C22H31N5O8/c1-12(22(34)35)25-20(32)15(8-10-18(29)30)26-21(33)16(11-13-5-3-2-4-6-13)27-19(31)14(23)7-9-17(24)28/h2-6,12,14-16H,7-11,23H2,1H3,(H2,24,28)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
InChIKeyRDWQOHFUHJXUEB-UHFFFAOYSA-N
MW493.52 g/mol
LogP-1.75
Rot. Bonds15

About 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 18482055) has the molecular formula C22H31N5O8 and a molecular weight of 493.52 g/mol. Its IUPAC name is 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID18482055
Molecular FormulaC22H31N5O8
Molecular Weight493.52 g/mol
Exact Mass493.22
IUPAC Name5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O
InChIInChI=1S/C22H31N5O8/c1-12(22(34)35)25-20(32)15(8-10-18(29)30)26-21(33)16(11-13-5-3-2-4-6-13)27-19(31)14(23)7-9-17(24)28/h2-6,12,14-16H,7-11,23H2,1H3,(H2,24,28)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35)
InChIKeyRDWQOHFUHJXUEB-UHFFFAOYSA-N
XLogP-1.75
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 5-1.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]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-amino-5-[[1-[[1-(1-carboxyethylamino)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697783
2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22654733
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 18482155
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
5-[[4-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18478875
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697985
4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18299638
4-amino-5-[[6-amino-1-[[1-(1-carboxyethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
CID 22697245
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175962053
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 10148070
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18479424
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18482090

Frequently Asked Questions

What is the IUPAC name of 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 18482055) is 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CC(NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(N)=O)C(=O)O.
What is the InChIKey of 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is RDWQOHFUHJXUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O8/c1-12(22(34)35)25-20(32)15(8-10-18(29)30)26-21(33)16(11-13-5-3-2-4-6-13)27-19(31)14(23)7-9-17(24)28/h2-6,12,14-16H,7-11,23H2,1H3,(H2,24,28)(H,25,32)(H,26,33)(H,27,31)(H,29,30)(H,34,35).
What are the key properties of 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 493.52 g/mol, XLogP of -1.75, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-carboxyethylamino)-4-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18482055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).