4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid

C41H66BrN5O16S — CID 138683182

About 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid

4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid (PubChem CID 138683182) has the molecular formula C41H66BrN5O16S and a molecular weight of 996.97 g/mol. Its IUPAC name is 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid
• PubChem CID: 138683182
• Molecular Formula: C41H66BrN5O16S
• Molecular Weight: 996.97 g/mol
• Exact Mass: 995.34
• IUPAC Name: 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid
• SMILES: O=C(CBr)NCCCCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C41H66BrN5O16S/c42-29-37(50)43-18-8-7-11-34(41(55)56)46-39(52)31-62-27-25-60-23-20-45-38(51)30-61-26-24-59-22-19-44-35(48)13-10-28-64(57,58)47-36(49)12-6-4-2-1-3-5-9-21-63-33-16-14-32(15-17-33)40(53)54/h14-17,34H,1-13,18-31H2,(H,43,50)(H,44,48)(H,45,51)(H,46,52)(H,47,49)(H,53,54)(H,55,56)
• InChIKey: KWJCNISCFDFGNL-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 300.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.97
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid?

The IUPAC name of 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid (CID 138683182) is 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid.

What is the SMILES notation for 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid?

The canonical SMILES for 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid is O=C(CBr)NCCCCC(NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid?

The InChIKey is KWJCNISCFDFGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66BrN5O16S/c42-29-37(50)43-18-8-7-11-34(41(55)56)46-39(52)31-62-27-25-60-23-20-45-38(51)30-61-26-24-59-22-19-44-35(48)13-10-28-64(57,58)47-36(49)12-6-4-2-1-3-5-9-21-63-33-16-14-32(15-17-33)40(53)54/h14-17,34H,1-13,18-31H2,(H,43,50)(H,44,48)(H,45,51)(H,46,52)(H,47,49)(H,53,54)(H,55,56).

What are the key properties of 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid?

4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid has a molecular weight of 996.97 g/mol, XLogP of 1.66, 41 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]sulfonylamino]-10-oxodecoxy]benzoic acid is sourced from PubChem (CID 138683182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).