2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid

C17H30N4O5S — CID 18260081

About 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid (PubChem CID 18260081) has the molecular formula C17H30N4O5S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
• PubChem CID: 18260081
• Molecular Formula: C17H30N4O5S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.19
• IUPAC Name: 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid
• SMILES: CCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C17H30N4O5S/c1-4-9(2)13(17(25)26)20-14(22)10(3)19-15(23)12-6-5-7-21(12)16(24)11(18)8-27/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26)
• InChIKey: QGVJKATZWASCHH-UHFFFAOYSA-N
• XLogP: -0.65
• TPSA: 141.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?

The IUPAC name of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid (CID 18260081) is 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid.

What is the SMILES notation for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?

The canonical SMILES for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(C)NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?

The InChIKey is QGVJKATZWASCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O5S/c1-4-9(2)13(17(25)26)20-14(22)10(3)19-15(23)12-6-5-7-21(12)16(24)11(18)8-27/h9-13,27H,4-8,18H2,1-3H3,(H,19,23)(H,20,22)(H,25,26).

What are the key properties of 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid?

2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid has a molecular weight of 402.52 g/mol, XLogP of -0.65, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 18260081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).