2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

C45H73N5O12S — CID 170650777

About 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid

2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 170650777) has the molecular formula C45H73N5O12S and a molecular weight of 908.17 g/mol. Its IUPAC name is 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
• PubChem CID: 170650777
• Molecular Formula: C45H73N5O12S
• Molecular Weight: 908.17 g/mol
• Exact Mass: 907.50
• IUPAC Name: 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)c1
• InChI: InChI=1S/C45H73N5O12S/c1-45(2,3)62-42(54)23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-37-21-19-22-39(32-37)63(56,57)50-44-48-33-38(34-49-44)43(55)47-25-27-59-28-30-60-35-40(51)46-24-26-58-29-31-61-36-41(52)53/h19,21-22,32-34H,4-18,20,23-31,35-36H2,1-3H3,(H,46,51)(H,47,55)(H,52,53)(H,48,49,50)
• InChIKey: WPCJHBAISGOUNX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 230.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 38
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.17
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
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-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid (CID 170650777) is 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)Nc2ncc(C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)cn2)c1.

What is the InChIKey of 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

The InChIKey is WPCJHBAISGOUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73N5O12S/c1-45(2,3)62-42(54)23-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-20-37-21-19-22-39(32-37)63(56,57)50-44-48-33-38(34-49-44)43(55)47-25-27-59-28-30-60-35-40(51)46-24-26-58-29-31-61-36-41(52)53/h19,21-22,32-34H,4-18,20,23-31,35-36H2,1-3H3,(H,46,51)(H,47,55)(H,52,53)(H,48,49,50).

What are the key properties of 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid?

2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid has a molecular weight of 908.17 g/mol, XLogP of 6.40, 38 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[2-[2-[2-[[2-[[3-[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecyl]phenyl]sulfonylamino]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 170650777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).