1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C16H27N5O6S — CID 18478379

About 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18478379) has the molecular formula C16H27N5O6S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18478379
• Molecular Formula: C16H27N5O6S
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.17
• IUPAC Name: 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C16H27N5O6S/c1-8(15(25)21-6-2-3-11(21)16(26)27)19-14(24)10(7-28)20-13(23)9(17)4-5-12(18)22/h8-11,28H,2-7,17H2,1H3,(H2,18,22)(H,19,24)(H,20,23)(H,26,27)
• InChIKey: YOHKIWHJNFNPPX-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 184.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	-2.43
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 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 18478379) is 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(NC(=O)C(CS)NC(=O)C(N)CCC(N)=O)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YOHKIWHJNFNPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O6S/c1-8(15(25)21-6-2-3-11(21)16(26)27)19-14(24)10(7-28)20-13(23)9(17)4-5-12(18)22/h8-11,28H,2-7,17H2,1H3,(H2,18,22)(H,19,24)(H,20,23)(H,26,27).

What are the key properties of 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of -2.43, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18478379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).