2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

C21H30N6O9 — CID 22659392

IUPAC2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H30N6O9/c22-12(8-17(24)31)18(32)26-14(7-10-1-3-11(29)4-2-10)20(34)25-13(5-6-16(23)30)19(33)27-15(9-28)21(35)36/h1-4,12-15,28-29H,5-9,22H2,(H2,23,30)(H2,24,31)(H,25,34)(H,26,32)(H,27,33)(H,35,36)
InChIKeyVUSGPWVQNFMFSJ-UHFFFAOYSA-N
MW510.50 g/mol
LogP-4.07
Rot. Bonds15

About 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid

2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 22659392) has the molecular formula C21H30N6O9 and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID22659392
Molecular FormulaC21H30N6O9
Molecular Weight510.50 g/mol
Exact Mass510.21
IUPAC Name2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
SMILESNC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C21H30N6O9/c22-12(8-17(24)31)18(32)26-14(7-10-1-3-11(29)4-2-10)20(34)25-13(5-6-16(23)30)19(33)27-15(9-28)21(35)36/h1-4,12-15,28-29H,5-9,22H2,(H2,23,30)(H2,24,31)(H,25,34)(H,26,32)(H,27,33)(H,35,36)
InChIKeyVUSGPWVQNFMFSJ-UHFFFAOYSA-N
XLogP-4.07
TPSA277.26 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 5-4.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic 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

5-amino-2-[[2-[[5-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 22654839
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22659380
5-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18252855
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]-3-hydroxypropanoic acid
CID 18483129
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22658437
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-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]pentanedioic acid
CID 22659362
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 145457913
3-amino-4-[[5-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18219493
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145454257
5-[[5-amino-1-[(1-carboxy-2-hydroxyethyl)amino]-1,5-dioxopentan-2-yl]amino]-4-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 19952137

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid (CID 22659392) is 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is NC(=O)CCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(N)=O)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is VUSGPWVQNFMFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O9/c22-12(8-17(24)31)18(32)26-14(7-10-1-3-11(29)4-2-10)20(34)25-13(5-6-16(23)30)19(33)27-15(9-28)21(35)36/h1-4,12-15,28-29H,5-9,22H2,(H2,23,30)(H2,24,31)(H,25,34)(H,26,32)(H,27,33)(H,35,36).
What are the key properties of 2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid?
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 510.50 g/mol, XLogP of -4.07, 15 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-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 22659392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).