2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C25H36N6O5S — CID 19997115

About 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 19997115) has the molecular formula C25H36N6O5S and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 19997115
• Molecular Formula: C25H36N6O5S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.25
• IUPAC Name: 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C25H36N6O5S/c1-15(2)21(24(34)30-20(25(35)36)11-16-7-5-4-6-8-16)31-23(33)19(12-17-13-27-14-28-17)29-22(32)18(26)9-10-37-3/h4-8,13-15,18-21H,9-12,26H2,1-3H3,(H,27,28)(H,29,32)(H,30,34)(H,31,33)(H,35,36)
• InChIKey: NUBZWZVNUURRDD-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 179.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 19997115) is 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CSCCC(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is NUBZWZVNUURRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O5S/c1-15(2)21(24(34)30-20(25(35)36)11-16-7-5-4-6-8-16)31-23(33)19(12-17-13-27-14-28-17)29-22(32)18(26)9-10-37-3/h4-8,13-15,18-21H,9-12,26H2,1-3H3,(H,27,28)(H,29,32)(H,30,34)(H,31,33)(H,35,36).

What are the key properties of 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 532.67 g/mol, XLogP of 0.47, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 19997115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).