2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid

C25H46N4O13 — CID 89013662

IUPAC2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNC(=O)COCC(=O)O
InChIInChI=1S/C25H46N4O13/c1-25(2,3)42-24(35)29-7-11-39-15-14-38-9-5-27-21(31)17-40-16-20(30)26-4-8-36-12-13-37-10-6-28-22(32)18-41-19-23(33)34/h4-19H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)(H,29,35)(H,33,34)
InChIKeyZMRLFCJGDBAJEG-UHFFFAOYSA-N
MW610.66 g/mol
LogP-1.96
Rot. Bonds26

About 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid

2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 89013662) has the molecular formula C25H46N4O13 and a molecular weight of 610.66 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
PubChem CID89013662
Molecular FormulaC25H46N4O13
Molecular Weight610.66 g/mol
Exact Mass610.31
IUPAC Name2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid
SMILESCC(C)(C)OC(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNC(=O)COCC(=O)O
InChIInChI=1S/C25H46N4O13/c1-25(2,3)42-24(35)29-7-11-39-15-14-38-9-5-27-21(31)17-40-16-20(30)26-4-8-36-12-13-37-10-6-28-22(32)18-41-19-23(33)34/h4-19H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)(H,29,35)(H,33,34)
InChIKeyZMRLFCJGDBAJEG-UHFFFAOYSA-N
XLogP-1.96
TPSA218.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid (CID 89013662) is 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid is CC(C)(C)OC(=O)NCCOCCOCCNC(=O)COCC(=O)NCCOCCOCCNC(=O)COCC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
The InChIKey is ZMRLFCJGDBAJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O13/c1-25(2,3)42-24(35)29-7-11-39-15-14-38-9-5-27-21(31)17-40-16-20(30)26-4-8-36-12-13-37-10-6-28-22(32)18-41-19-23(33)34/h4-19H2,1-3H3,(H,26,30)(H,27,31)(H,28,32)(H,29,35)(H,33,34).
What are the key properties of 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid?
2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 610.66 g/mol, XLogP of -1.96, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 89013662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).