2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C22H32N6O8 — CID 18479180

IUPAC2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H32N6O8/c1-11(19(32)28-16(22(35)36)10-12-2-4-13(29)5-3-12)26-21(34)15(7-9-18(25)31)27-20(33)14(23)6-8-17(24)30/h2-5,11,14-16,29H,6-10,23H2,1H3,(H2,24,30)(H2,25,31)(H,26,34)(H,27,33)(H,28,32)(H,35,36)
InChIKeyYDFMCSMWUQZRMA-UHFFFAOYSA-N
MW508.53 g/mol
LogP-2.65
Rot. Bonds15

About 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18479180) has the molecular formula C22H32N6O8 and a molecular weight of 508.53 g/mol. Its IUPAC name is 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18479180
Molecular FormulaC22H32N6O8
Molecular Weight508.53 g/mol
Exact Mass508.23
IUPAC Name2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H32N6O8/c1-11(19(32)28-16(22(35)36)10-12-2-4-13(29)5-3-12)26-21(34)15(7-9-18(25)31)27-20(33)14(23)6-8-17(24)30/h2-5,11,14-16,29H,6-10,23H2,1H3,(H2,24,30)(H2,25,31)(H,26,34)(H,27,33)(H,28,32)(H,35,36)
InChIKeyYDFMCSMWUQZRMA-UHFFFAOYSA-N
XLogP-2.65
TPSA257.03 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 5-2.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic 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-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483972
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22699780
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484092
2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18302463
2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18304705
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18484332
2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 19950142
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479260
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18482892
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
CID 18479530
4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 18478083
2-[[2-[2-[(2-amino-4-carboxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18262819

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 18479180) is 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(NC(=O)C(CCC(N)=O)NC(=O)C(N)CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YDFMCSMWUQZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O8/c1-11(19(32)28-16(22(35)36)10-12-2-4-13(29)5-3-12)26-21(34)15(7-9-18(25)31)27-20(33)14(23)6-8-17(24)30/h2-5,11,14-16,29H,6-10,23H2,1H3,(H2,24,30)(H2,25,31)(H,26,34)(H,27,33)(H,28,32)(H,35,36).
What are the key properties of 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 508.53 g/mol, XLogP of -2.65, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18479180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).