2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

C45H71N3O12S — CID 158688413

About 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid

2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 158688413) has the molecular formula C45H71N3O12S and a molecular weight of 878.14 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 158688413
• Molecular Formula: C45H71N3O12S
• Molecular Weight: 878.14 g/mol
• Exact Mass: 877.48
• IUPAC Name: 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C45H71N3O12S/c1-45(2,3)60-43(52)20-16-14-12-10-8-6-4-5-7-9-11-13-15-18-37-21-24-40(25-22-37)61(54,55)48-41-26-23-38(34-47-41)44(53)46-27-29-57-31-32-58-35-39(49)19-17-28-56-30-33-59-36-42(50)51/h21-26,34H,4-20,27-33,35-36H2,1-3H3,(H,46,53)(H,47,48)(H,50,51)
• InChIKey: UEMBBKRHXYYTNR-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 205.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.14
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 158688413) is 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1.

What is the InChIKey of 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The InChIKey is UEMBBKRHXYYTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N3O12S/c1-45(2,3)60-43(52)20-16-14-12-10-8-6-4-5-7-9-11-13-15-18-37-21-24-40(25-22-37)61(54,55)48-41-26-23-38(34-47-41)44(53)46-27-29-57-31-32-58-35-39(49)19-17-28-56-30-33-59-36-42(50)51/h21-26,34H,4-20,27-33,35-36H2,1-3H3,(H,46,53)(H,47,48)(H,50,51).

What are the key properties of 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 878.14 g/mol, XLogP of 7.46, 37 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[2-[2-[[6-[[4-[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 158688413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).