1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

C16H29N5O5S — CID 18259028

About 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 18259028) has the molecular formula C16H29N5O5S and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18259028
• Molecular Formula: C16H29N5O5S
• Molecular Weight: 403.51 g/mol
• Exact Mass: 403.19
• IUPAC Name: 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)C(N)CS)C(=O)NCC(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C16H29N5O5S/c17-6-2-1-4-11(20-14(23)10(18)9-27)15(24)19-8-13(22)21-7-3-5-12(21)16(25)26/h10-12,27H,1-9,17-18H2,(H,19,24)(H,20,23)(H,25,26)
• InChIKey: ULZVXAQFZGQTNL-UHFFFAOYSA-N
• XLogP: -1.95
• TPSA: 167.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.51
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid (CID 18259028) is 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is NCCCCC(NC(=O)C(N)CS)C(=O)NCC(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ULZVXAQFZGQTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O5S/c17-6-2-1-4-11(20-14(23)10(18)9-27)15(24)19-8-13(22)21-7-3-5-12(21)16(25)26/h10-12,27H,1-9,17-18H2,(H,19,24)(H,20,23)(H,25,26).

What are the key properties of 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid?

1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 403.51 g/mol, XLogP of -1.95, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]hexanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18259028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).