2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid

C22H28N6O8 — CID 18499950

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid (PubChem CID 18499950) has the molecular formula C22H28N6O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
• PubChem CID: 18499950
• Molecular Formula: C22H28N6O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.20
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C22H28N6O8/c23-15(8-13-9-24-11-26-13)20(33)28-17(7-12-1-3-14(29)4-2-12)21(34)25-10-18(30)27-16(22(35)36)5-6-19(31)32/h1-4,9,11,15-17,29H,5-8,10,23H2,(H,24,26)(H,25,34)(H,27,30)(H,28,33)(H,31,32)(H,35,36)
• InChIKey: GMQIFTYCTWBRND-UHFFFAOYSA-N
• XLogP: -1.74
• TPSA: 236.83 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid (CID 18499950) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?

The InChIKey is GMQIFTYCTWBRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O8/c23-15(8-13-9-24-11-26-13)20(33)28-17(7-12-1-3-14(29)4-2-12)21(34)25-10-18(30)27-16(22(35)36)5-6-19(31)32/h1-4,9,11,15-17,29H,5-8,10,23H2,(H,24,26)(H,25,34)(H,27,30)(H,28,33)(H,31,32)(H,35,36).

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid has a molecular weight of 504.50 g/mol, XLogP of -1.74, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18499950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).