4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

C20H32N6O7S — CID 22704148

About 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 22704148) has the molecular formula C20H32N6O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• PubChem CID: 22704148
• Molecular Formula: C20H32N6O7S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.21
• IUPAC Name: 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H32N6O7S/c1-10(2)5-12(21)17(29)26-15(8-34)19(31)24-13(3-4-16(27)28)18(30)25-14(20(32)33)6-11-7-22-9-23-11/h7,9-10,12-15,34H,3-6,8,21H2,1-2H3,(H,22,23)(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33)
• InChIKey: MLBXFRJCKCQFHB-UHFFFAOYSA-N
• XLogP: -1.34
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	-1.34
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 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid (CID 22704148) is 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is CC(C)CC(N)C(=O)NC(CS)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

The InChIKey is MLBXFRJCKCQFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O7S/c1-10(2)5-12(21)17(29)26-15(8-34)19(31)24-13(3-4-16(27)28)18(30)25-14(20(32)33)6-11-7-22-9-23-11/h7,9-10,12-15,34H,3-6,8,21H2,1-2H3,(H,22,23)(H,24,31)(H,25,30)(H,26,29)(H,27,28)(H,32,33).

What are the key properties of 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid?

4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 500.58 g/mol, XLogP of -1.34, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-amino-4-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-5-[[1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22704148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).