2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

C20H32N6O7S — CID 18494338

About 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 18494338) has the molecular formula C20H32N6O7S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 18494338
• Molecular Formula: C20H32N6O7S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.21
• IUPAC Name: 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H32N6O7S/c1-3-10(2)16(20(32)33)26-18(30)13(4-5-15(27)28)24-19(31)14(8-34)25-17(29)12(21)6-11-7-22-9-23-11/h7,9-10,12-14,16,34H,3-6,8,21H2,1-2H3,(H,22,23)(H,24,31)(H,25,29)(H,26,30)(H,27,28)(H,32,33)
• InChIKey: UNYHLBCDPGDBDV-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 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (CID 18494338) is 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CS)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

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

What are the key properties of 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid?

2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic 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 2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18494338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).