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

C18H33N5O6S — CID 18261104

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

1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 18261104) has the molecular formula C18H33N5O6S and a molecular weight of 447.56 g/mol. Its IUPAC name is 1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 18261104
• Molecular Formula: C18H33N5O6S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.22
• IUPAC Name: 1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(O)C(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C18H33N5O6S/c1-10(24)14(22-15(25)11(20)9-30)16(26)21-12(5-2-3-7-19)17(27)23-8-4-6-13(23)18(28)29/h10-14,24,30H,2-9,19-20H2,1H3,(H,21,26)(H,22,25)(H,28,29)
• InChIKey: UEOPVUHHAJDVFI-UHFFFAOYSA-N
• XLogP: -2.20
• TPSA: 188.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 18261104) is 1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.

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

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

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

The InChIKey is UEOPVUHHAJDVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O6S/c1-10(24)14(22-15(25)11(20)9-30)16(26)21-12(5-2-3-7-19)17(27)23-8-4-6-13(23)18(28)29/h10-14,24,30H,2-9,19-20H2,1H3,(H,21,26)(H,22,25)(H,28,29).

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

1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 447.56 g/mol, XLogP of -2.20, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 18261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).