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

C32H45N3O12S — CID 163979153

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

2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 163979153) has the molecular formula C32H45N3O12S and a molecular weight of 695.79 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 163979153
• Molecular Formula: C32H45N3O12S
• Molecular Weight: 695.79 g/mol
• Exact Mass: 695.27
• IUPAC Name: 2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)cc1
• InChI: InChI=1S/C32H45N3O12S/c1-32(2,3)47-30(39)13-8-24-6-10-27(11-7-24)48(41,42)35-28-12-9-25(21-34-28)31(40)33-14-16-44-18-19-45-22-26(36)5-4-15-43-17-20-46-23-29(37)38/h6-7,9-12,21H,4-5,8,13-20,22-23H2,1-3H3,(H,33,40)(H,34,35)(H,37,38)
• InChIKey: RVKUEYODIBUPOR-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 205.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.79
LogP ≤ 5	2.39
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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 163979153) is 2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCc1ccc(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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid?

The InChIKey is RVKUEYODIBUPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O12S/c1-32(2,3)47-30(39)13-8-24-6-10-27(11-7-24)48(41,42)35-28-12-9-25(21-34-28)31(40)33-14-16-44-18-19-45-22-26(36)5-4-15-43-17-20-46-23-29(37)38/h6-7,9-12,21H,4-5,8,13-20,22-23H2,1-3H3,(H,33,40)(H,34,35)(H,37,38).

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

2-[2-[5-[2-[2-[[6-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 695.79 g/mol, XLogP of 2.39, 24 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-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]sulfonylamino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 163979153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).