(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C26H44N6O6 — CID 175723616

About (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 175723616) has the molecular formula C26H44N6O6 and a molecular weight of 536.67 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 175723616
• Molecular Formula: C26H44N6O6
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.33
• IUPAC Name: (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C26H44N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(33)28-16-23(34)29-17-24(35)30-18-25(36)32-21(26(37)38)14-20-15-27-19-31-20/h15,19,21H,2-14,16-18H2,1H3,(H,27,31)(H,28,33)(H,29,34)(H,30,35)(H,32,36)(H,37,38)/t21-/m0/s1
• InChIKey: KCDZDJVTNKXCDQ-NRFANRHFSA-N
• XLogP: 1.57
• TPSA: 182.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 175723616) is (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CCCCCCCCCCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is KCDZDJVTNKXCDQ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H44N6O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(33)28-16-23(34)29-17-24(35)30-18-25(36)32-21(26(37)38)14-20-15-27-19-31-20/h15,19,21H,2-14,16-18H2,1H3,(H,27,31)(H,28,33)(H,29,34)(H,30,35)(H,32,36)(H,37,38)/t21-/m0/s1.

What are the key properties of (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 536.67 g/mol, XLogP of 1.57, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-imidazol-5-yl)-2-[[2-[[2-[[2-(tetradecanoylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 175723616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).