2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

C26H39N7O5S — CID 18497291

About 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18497291) has the molecular formula C26H39N7O5S and a molecular weight of 561.71 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 18497291
• Molecular Formula: C26H39N7O5S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.27
• IUPAC Name: 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C26H39N7O5S/c1-39-12-10-21(26(37)38)32-25(36)22(13-17-7-3-2-4-8-17)33-24(35)20(9-5-6-11-27)31-23(34)19(28)14-18-15-29-16-30-18/h2-4,7-8,15-16,19-22H,5-6,9-14,27-28H2,1H3,(H,29,30)(H,31,34)(H,32,36)(H,33,35)(H,37,38)
• InChIKey: GEHBANXCZULJJC-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 205.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
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-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18497291) is 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is GEHBANXCZULJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7O5S/c1-39-12-10-21(26(37)38)32-25(36)22(13-17-7-3-2-4-8-17)33-24(35)20(9-5-6-11-27)31-23(34)19(28)14-18-15-29-16-30-18/h2-4,7-8,15-16,19-22H,5-6,9-14,27-28H2,1H3,(H,29,30)(H,31,34)(H,32,36)(H,33,35)(H,37,38).

What are the key properties of 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 561.71 g/mol, XLogP of -0.06, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[6-amino-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18497291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).