2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C23H33N7O6 — CID 18309590

About 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18309590) has the molecular formula C23H33N7O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18309590
• Molecular Formula: C23H33N7O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H33N7O6/c24-8-2-1-3-17(25)21(33)30-18(9-14-4-6-16(31)7-5-14)22(34)27-12-20(32)29-19(23(35)36)10-15-11-26-13-28-15/h4-7,11,13,17-19,31H,1-3,8-10,12,24-25H2,(H,26,28)(H,27,34)(H,29,32)(H,30,33)(H,35,36)
• InChIKey: RRDOJPXVTWQDSK-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 225.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18309590) is 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCCCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is RRDOJPXVTWQDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O6/c24-8-2-1-3-17(25)21(33)30-18(9-14-4-6-16(31)7-5-14)22(34)27-12-20(32)29-19(23(35)36)10-15-11-26-13-28-15/h4-7,11,13,17-19,31H,1-3,8-10,12,24-25H2,(H,26,28)(H,27,34)(H,29,32)(H,30,33)(H,35,36).

What are the key properties of 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 503.56 g/mol, XLogP of -1.47, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18309590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).