4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

C20H36N6O6S — CID 18308088

About 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (PubChem CID 18308088) has the molecular formula C20H36N6O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18308088
• Molecular Formula: C20H36N6O6S
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.24
• IUPAC Name: 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C20H36N6O6S/c1-33-10-7-13(17(28)25-14(20(31)32)11-16(23)27)24-18(29)15-6-4-9-26(15)19(30)12(22)5-2-3-8-21/h12-15H,2-11,21-22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)(H,31,32)
• InChIKey: YBSPADANFMGEAI-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 210.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid (CID 18308088) is 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C1CCCN1C(=O)C(N)CCCCN)C(=O)NC(CC(N)=O)C(=O)O.

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

The InChIKey is YBSPADANFMGEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6O6S/c1-33-10-7-13(17(28)25-14(20(31)32)11-16(23)27)24-18(29)15-6-4-9-26(15)19(30)12(22)5-2-3-8-21/h12-15H,2-11,21-22H2,1H3,(H2,23,27)(H,24,29)(H,25,28)(H,31,32).

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

4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 488.61 g/mol, XLogP of -1.88, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[1-(2,6-diaminohexanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18308088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).