2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

C27H43N3O11 — CID 135135629

About 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 135135629) has the molecular formula C27H43N3O11 and a molecular weight of 585.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 135135629
• Molecular Formula: C27H43N3O11
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.29
• IUPAC Name: 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: CC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(C(=O)NCCOCCOCCOCCOCC(=O)O)c1
• InChI: InChI=1S/C27H43N3O11/c1-26(2,3)40-24(34)29-20-15-19(16-21(17-20)30-25(35)41-27(4,5)6)23(33)28-7-8-36-9-10-37-11-12-38-13-14-39-18-22(31)32/h15-17H,7-14,18H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32)
• InChIKey: WYGRQAUMYQNIOP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 179.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 135135629) is 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is CC(C)(C)OC(=O)Nc1cc(NC(=O)OC(C)(C)C)cc(C(=O)NCCOCCOCCOCCOCC(=O)O)c1.

What is the InChIKey of 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is WYGRQAUMYQNIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O11/c1-26(2,3)40-24(34)29-20-15-19(16-21(17-20)30-25(35)41-27(4,5)6)23(33)28-7-8-36-9-10-37-11-12-38-13-14-39-18-22(31)32/h15-17H,7-14,18H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)(H,31,32).

What are the key properties of 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 585.65 g/mol, XLogP of 3.26, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 135135629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).