6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C20H37N5O5S — CID 18502493

About 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18502493) has the molecular formula C20H37N5O5S and a molecular weight of 459.61 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 18502493
• Molecular Formula: C20H37N5O5S
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.25
• IUPAC Name: 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C20H37N5O5S/c1-3-12(2)16(22)18(27)24-14(11-31)19(28)25-10-6-8-15(25)17(26)23-13(20(29)30)7-4-5-9-21/h12-16,31H,3-11,21-22H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)
• InChIKey: AAZDLYCDINGOSL-UHFFFAOYSA-N
• XLogP: -0.54
• TPSA: 167.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	-0.54
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 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18502493) is 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CCC(C)C(N)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.

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

The InChIKey is AAZDLYCDINGOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O5S/c1-3-12(2)16(22)18(27)24-14(11-31)19(28)25-10-6-8-15(25)17(26)23-13(20(29)30)7-4-5-9-21/h12-16,31H,3-11,21-22H2,1-2H3,(H,23,26)(H,24,27)(H,29,30).

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

6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 459.61 g/mol, XLogP of -0.54, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18502493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).