2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid

C25H41N5O13S — CID 118911732

About 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid

2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid (PubChem CID 118911732) has the molecular formula C25H41N5O13S and a molecular weight of 651.69 g/mol. Its IUPAC name is 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
• PubChem CID: 118911732
• Molecular Formula: C25H41N5O13S
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.24
• IUPAC Name: 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
• SMILES: CCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C25H41N5O13S/c1-2-26-19(32)12-10-16(24(38)39)29-21(34)13-11-17(25(40)41)28-20(33)7-4-14-27-18(31)8-5-15-44(42,43)30-22(35)6-3-9-23(36)37/h16-17H,2-15H2,1H3,(H,26,32)(H,27,31)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41)
• InChIKey: LTYFCQGXWWVNKA-UHFFFAOYSA-N
• XLogP: -1.80
• TPSA: 291.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid?

The IUPAC name of 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid (CID 118911732) is 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid is CCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCNC(=O)CCCS(=O)(=O)NC(=O)CCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid?

The InChIKey is LTYFCQGXWWVNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O13S/c1-2-26-19(32)12-10-16(24(38)39)29-21(34)13-11-17(25(40)41)28-20(33)7-4-14-27-18(31)8-5-15-44(42,43)30-22(35)6-3-9-23(36)37/h16-17H,2-15H2,1H3,(H,26,32)(H,27,31)(H,28,33)(H,29,34)(H,30,35)(H,36,37)(H,38,39)(H,40,41).

What are the key properties of 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid?

2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid has a molecular weight of 651.69 g/mol, XLogP of -1.80, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-4-[4-[4-(4-carboxybutanoylsulfamoyl)butanoylamino]butanoylamino]butanoyl]amino]-5-(ethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 118911732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).