4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

C23H31N5O11 — CID 18478083

About 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 18478083) has the molecular formula C23H31N5O11 and a molecular weight of 553.53 g/mol. Its IUPAC name is 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18478083
• Molecular Formula: C23H31N5O11
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.20
• IUPAC Name: 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C23H31N5O11/c24-13(5-7-17(25)30)20(35)27-15(10-19(33)34)22(37)26-14(6-8-18(31)32)21(36)28-16(23(38)39)9-11-1-3-12(29)4-2-11/h1-4,13-16,29H,5-10,24H2,(H2,25,30)(H,26,37)(H,27,35)(H,28,36)(H,31,32)(H,33,34)(H,38,39)
• InChIKey: WQQPXYYREBFGQA-UHFFFAOYSA-N
• XLogP: -2.59
• TPSA: 288.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	-2.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 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) is 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is NC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is WQQPXYYREBFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O11/c24-13(5-7-17(25)30)20(35)27-15(10-19(33)34)22(37)26-14(6-8-18(31)32)21(36)28-16(23(38)39)9-11-1-3-12(29)4-2-11/h1-4,13-16,29H,5-10,24H2,(H2,25,30)(H,26,37)(H,27,35)(H,28,36)(H,31,32)(H,33,34)(H,38,39).

What are the key properties of 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid?

4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 553.53 g/mol, XLogP of -2.59, 17 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-carboxy-2-[(2,5-diamino-5-oxopentanoyl)amino]propanoyl]amino]-5-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18478083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).