2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

C15H25N5O6S — CID 18487407

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

2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (PubChem CID 18487407) has the molecular formula C15H25N5O6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 18487407
• Molecular Formula: C15H25N5O6S
• Molecular Weight: 403.46 g/mol
• Exact Mass: 403.15
• IUPAC Name: 2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid
• SMILES: NCC(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C15H25N5O6S/c16-6-12(22)18-8(3-4-11(17)21)14(24)20-5-1-2-10(20)13(23)19-9(7-27)15(25)26/h8-10,27H,1-7,16H2,(H2,17,21)(H,18,22)(H,19,23)(H,25,26)
• InChIKey: XWBMXSMPRJELEY-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-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid (CID 18487407) is 2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid.

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

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

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

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

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

2-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]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-[[1-[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18487407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).