5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C23H28N4O7 — CID 71075673

IUPAC5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H28N4O7/c24-22(33)17(8-11-20(29)30)26-23(34)18(9-12-21(31)32)25-19(28)10-5-15-3-6-16(7-4-15)27-13-1-2-14-27/h1-4,6-7,13-14,17-18H,5,8-12H2,(H2,24,33)(H,25,28)(H,26,34)(H,29,30)(H,31,32)
InChIKeyHSGYPBOXZJWVFW-UHFFFAOYSA-N
MW472.50 g/mol
LogP0.59
Rot. Bonds14

About 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 71075673) has the molecular formula C23H28N4O7 and a molecular weight of 472.50 g/mol. Its IUPAC name is 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID71075673
Molecular FormulaC23H28N4O7
Molecular Weight472.50 g/mol
Exact Mass472.20
IUPAC Name5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H28N4O7/c24-22(33)17(8-11-20(29)30)26-23(34)18(9-12-21(31)32)25-19(28)10-5-15-3-6-16(7-4-15)27-13-1-2-14-27/h1-4,6-7,13-14,17-18H,5,8-12H2,(H2,24,33)(H,25,28)(H,26,34)(H,29,30)(H,31,32)
InChIKeyHSGYPBOXZJWVFW-UHFFFAOYSA-N
XLogP0.59
TPSA180.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(phenoxymethyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50991967
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]propanedioic acid
CID 140976820
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215503

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 71075673) is 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)CCc1ccc(-n2cccc2)cc1.
What is the InChIKey of 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is HSGYPBOXZJWVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7/c24-22(33)17(8-11-20(29)30)26-23(34)18(9-12-21(31)32)25-19(28)10-5-15-3-6-16(7-4-15)27-13-1-2-14-27/h1-4,6-7,13-14,17-18H,5,8-12H2,(H2,24,33)(H,25,28)(H,26,34)(H,29,30)(H,31,32).
What are the key properties of 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 472.50 g/mol, XLogP of 0.59, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71075673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).