2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

C23H32N6O5S — CID 18498199

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18498199) has the molecular formula C23H32N6O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18498199
• Molecular Formula: C23H32N6O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.22
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1cnc[nH]1)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C23H32N6O5S/c1-13(2)19(22(32)28-18(11-35)23(33)34)29-21(31)17(8-14-6-4-3-5-7-14)27-20(30)16(24)9-15-10-25-12-26-15/h3-7,10,12-13,16-19,35H,8-9,11,24H2,1-2H3,(H,25,26)(H,27,30)(H,28,32)(H,29,31)(H,33,34)
• InChIKey: SEMITWHEZZXHQG-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 179.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid (CID 18498199) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid.

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

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

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

The InChIKey is SEMITWHEZZXHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O5S/c1-13(2)19(22(32)28-18(11-35)23(33)34)29-21(31)17(8-14-6-4-3-5-7-14)27-20(30)16(24)9-15-10-25-12-26-15/h3-7,10,12-13,16-19,35H,8-9,11,24H2,1-2H3,(H,25,26)(H,27,30)(H,28,32)(H,29,31)(H,33,34).

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

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 504.61 g/mol, XLogP of -0.35, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18498199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).