11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid

C44H69F5N2O12 — CID 165116644

About 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid

11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid (PubChem CID 165116644) has the molecular formula C44H69F5N2O12 and a molecular weight of 913.03 g/mol. Its IUPAC name is 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid
• PubChem CID: 165116644
• Molecular Formula: C44H69F5N2O12
• Molecular Weight: 913.03 g/mol
• Exact Mass: 912.48
• IUPAC Name: 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid
• SMILES: CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)[C@@H](CCC(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O
• InChI: InChI=1S/C44H69F5N2O12/c1-2-3-4-5-6-7-11-14-17-24-51(35(53)18-15-12-9-8-10-13-16-19-36(54)55)33(44(57)58)20-21-34(52)50-23-26-60-28-30-62-32-31-61-29-27-59-25-22-37(56)63-43-41(48)39(46)38(45)40(47)42(43)49/h33H,2-32H2,1H3,(H,50,52)(H,54,55)(H,57,58)/t33-/m0/s1
• InChIKey: LPGQSDWXXNSBQW-XIFFEERXSA-N
• XLogP: 8.05
• TPSA: 187.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.03
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid?

The IUPAC name of 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid (CID 165116644) is 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid.

What is the SMILES notation for 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid?

The canonical SMILES for 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid is CCCCCCCCCCCN(C(=O)CCCCCCCCCC(=O)O)[C@@H](CCC(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)O.

What is the InChIKey of 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid?

The InChIKey is LPGQSDWXXNSBQW-XIFFEERXSA-N. The full InChI is InChI=1S/C44H69F5N2O12/c1-2-3-4-5-6-7-11-14-17-24-51(35(53)18-15-12-9-8-10-13-16-19-36(54)55)33(44(57)58)20-21-34(52)50-23-26-60-28-30-62-32-31-61-29-27-59-25-22-37(56)63-43-41(48)39(46)38(45)40(47)42(43)49/h33H,2-32H2,1H3,(H,50,52)(H,54,55)(H,57,58)/t33-/m0/s1.

What are the key properties of 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid?

11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid has a molecular weight of 913.03 g/mol, XLogP of 8.05, 41 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]-undecylamino]-11-oxoundecanoic acid is sourced from PubChem (CID 165116644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).