4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

C27H34N4O9 — CID 22698117

IUPAC4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H34N4O9/c1-15(32)23(26(38)30-21(27(39)40)14-17-7-9-18(33)10-8-17)31-25(37)20(13-16-5-3-2-4-6-16)29-24(36)19(28)11-12-22(34)35/h2-10,15,19-21,23,32-33H,11-14,28H2,1H3,(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40)
InChIKeyXLTLDHJIOYYSOT-UHFFFAOYSA-N
MW558.59 g/mol
LogP-0.71
Rot. Bonds15

About 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22698117) has the molecular formula C27H34N4O9 and a molecular weight of 558.59 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID22698117
Molecular FormulaC27H34N4O9
Molecular Weight558.59 g/mol
Exact Mass558.23
IUPAC Name4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C27H34N4O9/c1-15(32)23(26(38)30-21(27(39)40)14-17-7-9-18(33)10-8-17)31-25(37)20(13-16-5-3-2-4-6-16)29-24(36)19(28)11-12-22(34)35/h2-10,15,19-21,23,32-33H,11-14,28H2,1H3,(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40)
InChIKeyXLTLDHJIOYYSOT-UHFFFAOYSA-N
XLogP-0.71
TPSA228.38 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.59
LogP ≤ 5-0.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18484287
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698104
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 22699238
5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479100
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699341
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 10129771
3-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 19951538
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742639
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299875
(4S)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 175755537
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18256819

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid (CID 22698117) is 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is CC(O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XLTLDHJIOYYSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O9/c1-15(32)23(26(38)30-21(27(39)40)14-17-7-9-18(33)10-8-17)31-25(37)20(13-16-5-3-2-4-6-16)29-24(36)19(28)11-12-22(34)35/h2-10,15,19-21,23,32-33H,11-14,28H2,1H3,(H,29,36)(H,30,38)(H,31,37)(H,34,35)(H,39,40).
What are the key properties of 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid?
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 558.59 g/mol, XLogP of -0.71, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22698117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).