2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

C15H25N5O6S — CID 18482498

About 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18482498) has the molecular formula C15H25N5O6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18482498
• Molecular Formula: C15H25N5O6S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
• SMILES: NC(=O)CCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H25N5O6S/c16-8(3-4-11(17)21)14(24)20-5-1-2-10(20)13(23)18-6-12(22)19-9(7-27)15(25)26/h8-10,27H,1-7,16H2,(H2,17,21)(H,18,23)(H,19,22)(H,25,26)
• InChIKey: DDEOBNJDOZVCRF-UHFFFAOYSA-N
• XLogP: -2.81
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.46
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid (CID 18482498) is 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is NC(=O)CCC(N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is DDEOBNJDOZVCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O6S/c16-8(3-4-11(17)21)14(24)20-5-1-2-10(20)13(23)18-6-12(22)19-9(7-27)15(25)26/h8-10,27H,1-7,16H2,(H2,17,21)(H,18,23)(H,19,22)(H,25,26).

What are the key properties of 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid?

2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 403.46 g/mol, XLogP of -2.81, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18482498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).