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

C19H33N5O5S — CID 18260305

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

1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18260305) has the molecular formula C19H33N5O5S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18260305
• Molecular Formula: C19H33N5O5S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.22
• IUPAC Name: 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C19H33N5O5S/c20-8-2-1-5-13(18(27)24-10-4-7-15(24)19(28)29)22-16(25)14-6-3-9-23(14)17(26)12(21)11-30/h12-15,30H,1-11,20-21H2,(H,22,25)(H,28,29)
• InChIKey: JTFWWLIKACIKLY-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 159.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	5
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-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18260305) is 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C(N)CS)C(=O)N1CCCC1C(=O)O.

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

The InChIKey is JTFWWLIKACIKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O5S/c20-8-2-1-5-13(18(27)24-10-4-7-15(24)19(28)29)22-16(25)14-6-3-9-23(14)17(26)12(21)11-30/h12-15,30H,1-11,20-21H2,(H,22,25)(H,28,29).

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

1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of -1.08, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18260305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).