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

C34H50N4O12S — CID 163461842

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

2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (PubChem CID 163461842) has the molecular formula C34H50N4O12S and a molecular weight of 738.86 g/mol. Its IUPAC name is 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• PubChem CID: 163461842
• Molecular Formula: C34H50N4O12S
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.31
• IUPAC Name: 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCc1cccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)c1
• InChI: InChI=1S/C34H50N4O12S/c1-34(2,3)50-31(42)13-6-4-5-9-26-10-7-12-29(21-26)51(44,45)38-33-36-22-27(23-37-33)32(43)35-14-16-47-18-19-48-24-28(39)11-8-15-46-17-20-49-25-30(40)41/h7,10,12,21-23H,4-6,8-9,11,13-20,24-25H2,1-3H3,(H,35,43)(H,40,41)(H,36,37,38)
• InChIKey: IMKYXCHFDCZAJY-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 218.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid (CID 163461842) is 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid.

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

The canonical SMILES for 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCc1cccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)CCCOCCOCC(=O)O)cn2)c1.

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

The InChIKey is IMKYXCHFDCZAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N4O12S/c1-34(2,3)50-31(42)13-6-4-5-9-26-10-7-12-29(21-26)51(44,45)38-33-36-22-27(23-37-33)32(43)35-14-16-47-18-19-48-24-28(39)11-8-15-46-17-20-49-25-30(40)41/h7,10,12,21-23H,4-6,8-9,11,13-20,24-25H2,1-3H3,(H,35,43)(H,40,41)(H,36,37,38).

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

2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid has a molecular weight of 738.86 g/mol, XLogP of 2.95, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-[2-[2-[[2-[[3-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid is sourced from PubChem (CID 163461842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).