2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid

C36H45N3O12S — CID 10985509

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)OCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C36H45N3O12S/c1-35(2,3)50-33(43)48-29-13-9-7-11-27(29)38(23-31(40)41)20-21-39(28-12-8-10-14-30(28)49-34(44)51-36(4,5)6)24-32(42)47-22-19-25-15-17-26(18-16-25)52(37,45)46/h7-18H,19-24H2,1-6H3,(H,40,41)(H2,37,45,46)
InChIKeyQHXHXELYXLMXTR-UHFFFAOYSA-N
MW743.83 g/mol
LogP5.15
Rot. Bonds15

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid (PubChem CID 10985509) has the molecular formula C36H45N3O12S and a molecular weight of 743.83 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid
PubChem CID10985509
Molecular FormulaC36H45N3O12S
Molecular Weight743.83 g/mol
Exact Mass743.27
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)OCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C36H45N3O12S/c1-35(2,3)50-33(43)48-29-13-9-7-11-27(29)38(23-31(40)41)20-21-39(28-12-8-10-14-30(28)49-34(44)51-36(4,5)6)24-32(42)47-22-19-25-15-17-26(18-16-25)52(37,45)46/h7-18H,19-24H2,1-6H3,(H,40,41)(H2,37,45,46)
InChIKeyQHXHXELYXLMXTR-UHFFFAOYSA-N
XLogP5.15
TPSA201.30 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.83
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid (CID 10985509) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid is CC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)OCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid?
The InChIKey is QHXHXELYXLMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O12S/c1-35(2,3)50-33(43)48-29-13-9-7-11-27(29)38(23-31(40)41)20-21-39(28-12-8-10-14-30(28)49-34(44)51-36(4,5)6)24-32(42)47-22-19-25-15-17-26(18-16-25)52(37,45)46/h7-18H,19-24H2,1-6H3,(H,40,41)(H2,37,45,46).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid has a molecular weight of 743.83 g/mol, XLogP of 5.15, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-[2-(4-sulfamoylphenyl)ethoxy]ethyl]anilino]ethyl]anilino]acetic acid is sourced from PubChem (CID 10985509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).