2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid

C26H45N5O5 — CID 175700099

About 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid (PubChem CID 175700099) has the molecular formula C26H45N5O5 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
• PubChem CID: 175700099
• Molecular Formula: C26H45N5O5
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.34
• IUPAC Name: 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)31-22(16-21-17-27-20-30-21)26(36)29-18-24(33)28-19-25(34)35/h17,20,22H,2-16,18-19H2,1H3,(H,27,30)(H,28,33)(H,29,36)(H,31,32)(H,34,35)/t22-/m0/s1
• InChIKey: WUFKKXWMAFQSBY-QFIPXVFZSA-N
• XLogP: 3.24
• TPSA: 153.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid (CID 175700099) is 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid.

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

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

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

The InChIKey is WUFKKXWMAFQSBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(32)31-22(16-21-17-27-20-30-21)26(36)29-18-24(33)28-19-25(34)35/h17,20,22H,2-16,18-19H2,1H3,(H,27,30)(H,28,33)(H,29,36)(H,31,32)(H,34,35)/t22-/m0/s1.

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

2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid has a molecular weight of 507.68 g/mol, XLogP of 3.24, 22 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(2S)-2-(hexadecanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 175700099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).