2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C22H41N5O5S — CID 19999348

About 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 19999348) has the molecular formula C22H41N5O5S and a molecular weight of 487.67 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 19999348
• Molecular Formula: C22H41N5O5S
• Molecular Weight: 487.67 g/mol
• Exact Mass: 487.28
• IUPAC Name: 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C22H41N5O5S/c1-14(2)13-17(22(31)32)26-19(28)16(7-4-5-10-23)25-20(29)18-8-6-11-27(18)21(30)15(24)9-12-33-3/h14-18H,4-13,23-24H2,1-3H3,(H,25,29)(H,26,28)(H,31,32)
• InChIKey: UQWCIRKPRFCQRE-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 167.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.67
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 19999348) is 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CSCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is UQWCIRKPRFCQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N5O5S/c1-14(2)13-17(22(31)32)26-19(28)16(7-4-5-10-23)25-20(29)18-8-6-11-27(18)21(30)15(24)9-12-33-3/h14-18H,4-13,23-24H2,1-3H3,(H,25,29)(H,26,28)(H,31,32).

What are the key properties of 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 487.67 g/mol, XLogP of 0.29, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 19999348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).