2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C20H39N5O5S2 — CID 18259503

About 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 18259503) has the molecular formula C20H39N5O5S2 and a molecular weight of 493.70 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18259503
• Molecular Formula: C20H39N5O5S2
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.24
• IUPAC Name: 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C20H39N5O5S2/c1-12(2)10-16(20(29)30)25-18(27)14(6-4-5-8-21)24-19(28)15(7-9-32-3)23-17(26)13(22)11-31/h12-16,31H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30)
• InChIKey: NJKARPDJWBDTHU-UHFFFAOYSA-N
• XLogP: -0.29
• TPSA: 176.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	-0.29
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 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 18259503) is 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CSCCC(NC(=O)C(N)CS)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is NJKARPDJWBDTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N5O5S2/c1-12(2)10-16(20(29)30)25-18(27)14(6-4-5-8-21)24-19(28)15(7-9-32-3)23-17(26)13(22)11-31/h12-16,31H,4-11,21-22H2,1-3H3,(H,23,26)(H,24,28)(H,25,27)(H,29,30).

What are the key properties of 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 493.70 g/mol, XLogP of -0.29, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18259503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).