2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid

C32H48N2O12 — CID 159778110

About 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid

2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid (PubChem CID 159778110) has the molecular formula C32H48N2O12 and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid
• PubChem CID: 159778110
• Molecular Formula: C32H48N2O12
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.32
• IUPAC Name: 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid
• SMILES: CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)c1ccc(CN(C)CCC(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C32H48N2O12/c1-24(35)22-45-18-16-43-14-3-4-28(36)23-46-19-17-44-15-12-33-30(38)10-9-27(32(41)42)20-29(37)26-7-5-25(6-8-26)21-34(2)13-11-31(39)40/h5-8,27H,3-4,9-23H2,1-2H3,(H,33,38)(H,39,40)(H,41,42)
• InChIKey: NGZUHLROCUMAQE-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 195.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid?

The IUPAC name of 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid (CID 159778110) is 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid.

What is the SMILES notation for 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid?

The canonical SMILES for 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid is CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)c1ccc(CN(C)CCC(=O)O)cc1)C(=O)O.

What is the InChIKey of 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid?

The InChIKey is NGZUHLROCUMAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O12/c1-24(35)22-45-18-16-43-14-3-4-28(36)23-46-19-17-44-15-12-33-30(38)10-9-27(32(41)42)20-29(37)26-7-5-25(6-8-26)21-34(2)13-11-31(39)40/h5-8,27H,3-4,9-23H2,1-2H3,(H,33,38)(H,39,40)(H,41,42).

What are the key properties of 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid?

2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid has a molecular weight of 652.74 g/mol, XLogP of 1.77, 29 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-carboxyethyl(methyl)amino]methyl]phenyl]-2-oxoethyl]-5-oxo-5-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]pentanoic acid is sourced from PubChem (CID 159778110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).