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

C22H32N6O9 — CID 18482892

IUPAC2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H32N6O9/c23-13(5-7-17(24)31)19(33)28-16(10-29)21(35)26-14(6-8-18(25)32)20(34)27-15(22(36)37)9-11-1-3-12(30)4-2-11/h1-4,13-16,29-30H,5-10,23H2,(H2,24,31)(H2,25,32)(H,26,35)(H,27,34)(H,28,33)(H,36,37)
InChIKeyKICQOVFTXXCDMU-UHFFFAOYSA-N
MW524.53 g/mol
LogP-3.68
Rot. Bonds16

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

2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18482892) has the molecular formula C22H32N6O9 and a molecular weight of 524.53 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18482892
Molecular FormulaC22H32N6O9
Molecular Weight524.53 g/mol
Exact Mass524.22
IUPAC Name2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESNC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H32N6O9/c23-13(5-7-17(24)31)19(33)28-16(10-29)21(35)26-14(6-8-18(25)32)20(34)27-15(22(36)37)9-11-1-3-12(30)4-2-11/h1-4,13-16,29-30H,5-10,23H2,(H2,24,31)(H2,25,32)(H,26,35)(H,27,34)(H,28,33)(H,36,37)
InChIKeyKICQOVFTXXCDMU-UHFFFAOYSA-N
XLogP-3.68
TPSA277.26 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 5-3.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-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-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18220814
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479080
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18483129
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
3-amino-4-[[1-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252627
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
CID 18483119
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
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10031880
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18479260
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
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 15980048
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18252855

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18482892) is 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is NC(=O)CCC(N)C(=O)NC(CO)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is KICQOVFTXXCDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O9/c23-13(5-7-17(24)31)19(33)28-16(10-29)21(35)26-14(6-8-18(25)32)20(34)27-15(22(36)37)9-11-1-3-12(30)4-2-11/h1-4,13-16,29-30H,5-10,23H2,(H2,24,31)(H2,25,32)(H,26,35)(H,27,34)(H,28,33)(H,36,37).
What are the key properties of 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 524.53 g/mol, XLogP of -3.68, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18482892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).