(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

C33H58N6O7 — CID 175980339

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (PubChem CID 175980339) has the molecular formula C33H58N6O7 and a molecular weight of 650.86 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• PubChem CID: 175980339
• Molecular Formula: C33H58N6O7
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.44
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C33H58N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(40)37-26(19-20-30(41)42)31(43)39-28(22-25-23-35-24-36-25)32(44)38-27(33(45)46)17-15-16-21-34/h23-24,26-28H,2-22,34H2,1H3,(H,35,36)(H,37,40)(H,38,44)(H,39,43)(H,41,42)(H,45,46)/t26-,27-,28-/m0/s1
• InChIKey: JTYUNCQGFRUIKF-KCHLEUMXSA-N
• XLogP: 3.97
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid (CID 175980339) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

The InChIKey is JTYUNCQGFRUIKF-KCHLEUMXSA-N. The full InChI is InChI=1S/C33H58N6O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-29(40)37-26(19-20-30(41)42)31(43)39-28(22-25-23-35-24-36-25)32(44)38-27(33(45)46)17-15-16-21-34/h23-24,26-28H,2-22,34H2,1H3,(H,35,36)(H,37,40)(H,38,44)(H,39,43)(H,41,42)(H,45,46)/t26-,27-,28-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid has a molecular weight of 650.86 g/mol, XLogP of 3.97, 29 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-4-carboxy-2-(hexadecanoylamino)butanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 175980339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).