6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C24H35N7O5S — CID 18497908

About 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 18497908) has the molecular formula C24H35N7O5S and a molecular weight of 533.66 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 18497908
• Molecular Formula: C24H35N7O5S
• Molecular Weight: 533.66 g/mol
• Exact Mass: 533.24
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C24H35N7O5S/c25-9-5-4-8-18(24(35)36)29-23(34)20(13-37)31-22(33)19(10-15-6-2-1-3-7-15)30-21(32)17(26)11-16-12-27-14-28-16/h1-3,6-7,12,14,17-20,37H,4-5,8-11,13,25-26H2,(H,27,28)(H,29,34)(H,30,32)(H,31,33)(H,35,36)
• InChIKey: VHNUYUJQEXLXEJ-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 205.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.66
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 18497908) is 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(CS)NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The InChIKey is VHNUYUJQEXLXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O5S/c25-9-5-4-8-18(24(35)36)29-23(34)20(13-37)31-22(33)19(10-15-6-2-1-3-7-15)30-21(32)17(26)11-16-12-27-14-28-16/h1-3,6-7,12,14,17-20,37H,4-5,8-11,13,25-26H2,(H,27,28)(H,29,34)(H,30,32)(H,31,33)(H,35,36).

What are the key properties of 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 533.66 g/mol, XLogP of -0.88, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 18497908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).