2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C19H31N7O6S — CID 18262195

About 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 18262195) has the molecular formula C19H31N7O6S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 18262195
• Molecular Formula: C19H31N7O6S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.21
• IUPAC Name: 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H31N7O6S/c1-9(2)15(26-16(28)11(20)7-33)18(30)24-12(3-4-14(21)27)17(29)25-13(19(31)32)5-10-6-22-8-23-10/h6,8-9,11-13,15,33H,3-5,7,20H2,1-2H3,(H2,21,27)(H,22,23)(H,24,30)(H,25,29)(H,26,28)(H,31,32)
• InChIKey: NZQYCZHEGKVUPC-UHFFFAOYSA-N
• XLogP: -2.33
• TPSA: 222.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	-2.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 18262195) is 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is CC(C)C(NC(=O)C(N)CS)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is NZQYCZHEGKVUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O6S/c1-9(2)15(26-16(28)11(20)7-33)18(30)24-12(3-4-14(21)27)17(29)25-13(19(31)32)5-10-6-22-8-23-10/h6,8-9,11-13,15,33H,3-5,7,20H2,1-2H3,(H2,21,27)(H,22,23)(H,24,30)(H,25,29)(H,26,28)(H,31,32).

What are the key properties of 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 485.57 g/mol, XLogP of -2.33, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 18262195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).