4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

C22H30N6O10 — CID 19951328

IUPAC4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C22H30N6O10/c23-12(7-10-1-3-11(29)4-2-10)19(34)27-14(9-18(32)33)21(36)26-13(5-6-16(24)30)20(35)28-15(22(37)38)8-17(25)31/h1-4,12-15,29H,5-9,23H2,(H2,24,30)(H2,25,31)(H,26,36)(H,27,34)(H,28,35)(H,32,33)(H,37,38)
InChIKeyPZPLHSFUPPZYEL-UHFFFAOYSA-N
MW538.51 g/mol
LogP-3.58
Rot. Bonds16

About 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (PubChem CID 19951328) has the molecular formula C22H30N6O10 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
PubChem CID19951328
Molecular FormulaC22H30N6O10
Molecular Weight538.51 g/mol
Exact Mass538.20
IUPAC Name4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
SMILESNC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C22H30N6O10/c23-12(7-10-1-3-11(29)4-2-10)19(34)27-14(9-18(32)33)21(36)26-13(5-6-16(24)30)20(35)28-15(22(37)38)8-17(25)31/h1-4,12-15,29H,5-9,23H2,(H2,24,30)(H2,25,31)(H,26,36)(H,27,34)(H,28,35)(H,32,33)(H,37,38)
InChIKeyPZPLHSFUPPZYEL-UHFFFAOYSA-N
XLogP-3.58
TPSA294.33 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 5-3.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(1S)-3-amino-1-carboxy-3-oxopropyl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 10283370
5-amino-2-[[5-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 19950932
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18231944
3-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 19952471
4-amino-2-[[3-carboxy-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 18484016
3-amino-4-[[5-amino-1-[[4-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18248957
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 22659380
4-amino-2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18231883
2-[[5-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]butanedioic acid
CID 19950142
4-amino-2-[[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 19952600
5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19951651
5-amino-2-[[4-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 19955218

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid (CID 19951328) is 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is PZPLHSFUPPZYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O10/c23-12(7-10-1-3-11(29)4-2-10)19(34)27-14(9-18(32)33)21(36)26-13(5-6-16(24)30)20(35)28-15(22(37)38)8-17(25)31/h1-4,12-15,29H,5-9,23H2,(H2,24,30)(H2,25,31)(H,26,36)(H,27,34)(H,28,35)(H,32,33)(H,37,38).
What are the key properties of 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 538.51 g/mol, XLogP of -3.58, 16 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[5-amino-2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19951328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).