2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid

C39H65N3O11 — CID 22902919

About 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 22902919) has the molecular formula C39H65N3O11 and a molecular weight of 751.96 g/mol. Its IUPAC name is 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 22902919
• Molecular Formula: C39H65N3O11
• Molecular Weight: 751.96 g/mol
• Exact Mass: 751.46
• IUPAC Name: 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: CCOc1ccc(CC(C(=O)OC(C)(C)C)N(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C39H65N3O11/c1-14-49-29-17-15-28(16-18-29)23-30(35(48)53-39(11,12)13)42(27-34(47)52-38(8,9)10)22-21-40(24-31(43)44)19-20-41(25-32(45)50-36(2,3)4)26-33(46)51-37(5,6)7/h15-18,30H,14,19-27H2,1-13H3,(H,43,44)
• InChIKey: TWEIQNAQOICCFT-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 161.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 22902919) is 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCOc1ccc(CC(C(=O)OC(C)(C)C)N(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)O)CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is TWEIQNAQOICCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N3O11/c1-14-49-29-17-15-28(16-18-29)23-30(35(48)53-39(11,12)13)42(27-34(47)52-38(8,9)10)22-21-40(24-31(43)44)19-20-41(25-32(45)50-36(2,3)4)26-33(46)51-37(5,6)7/h15-18,30H,14,19-27H2,1-13H3,(H,43,44).

What are the key properties of 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 751.96 g/mol, XLogP of 4.35, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 22902919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).