2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid

C54H80N4O11S2 — CID 162089512

About 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid

2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid (PubChem CID 162089512) has the molecular formula C54H80N4O11S2 and a molecular weight of 1025.38 g/mol. Its IUPAC name is 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid
• PubChem CID: 162089512
• Molecular Formula: C54H80N4O11S2
• Molecular Weight: 1025.38 g/mol
• Exact Mass: 1024.53
• IUPAC Name: 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid
• SMILES: CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(C(=O)O)c2)C(=O)C(=O)O)cc1.CCCCCCCCCCCCNS(=O)(=O)c1ccc(CN(C(=O)C(=O)O)C2CCCC2)s1
• InChI: InChI=1S/C30H40N2O6.C24H40N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-19-31-27(33)25-17-15-23(16-18-25)21-32(28(34)30(37)38)22-24-13-12-14-26(20-24)29(35)36;1-2-3-4-5-6-7-8-9-10-13-18-25-33(30,31)22-17-16-21(32-22)19-26(23(27)24(28)29)20-14-11-12-15-20/h12-18,20H,2-11,19,21-22H2,1H3,(H,31,33)(H,35,36)(H,37,38);16-17,20,25H,2-15,18-19H2,1H3,(H,28,29)
• InChIKey: ZDKKNSSGHRWKRS-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 227.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.38
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid?

The IUPAC name of 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid (CID 162089512) is 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid.

What is the SMILES notation for 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid?

The canonical SMILES for 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid is CCCCCCCCCCCCNC(=O)c1ccc(CN(Cc2cccc(C(=O)O)c2)C(=O)C(=O)O)cc1.CCCCCCCCCCCCNS(=O)(=O)c1ccc(CN(C(=O)C(=O)O)C2CCCC2)s1.

What is the InChIKey of 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid?

The InChIKey is ZDKKNSSGHRWKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O6.C24H40N2O5S2/c1-2-3-4-5-6-7-8-9-10-11-19-31-27(33)25-17-15-23(16-18-25)21-32(28(34)30(37)38)22-24-13-12-14-26(20-24)29(35)36;1-2-3-4-5-6-7-8-9-10-13-18-25-33(30,31)22-17-16-21(32-22)19-26(23(27)24(28)29)20-14-11-12-15-20/h12-18,20H,2-11,19,21-22H2,1H3,(H,31,33)(H,35,36)(H,37,38);16-17,20,25H,2-15,18-19H2,1H3,(H,28,29).

What are the key properties of 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid?

2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid has a molecular weight of 1025.38 g/mol, XLogP of 10.95, 33 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopentyl-[[5-(dodecylsulfamoyl)thiophen-2-yl]methyl]amino]-2-oxoacetic acid;3-[[[4-(dodecylcarbamoyl)phenyl]methyl-oxaloamino]methyl]benzoic acid is sourced from PubChem (CID 162089512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).