2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-(2-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid

C34H42N4O11S — CID 11828656

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-(2-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1ccccc1S(N)(=O)=O)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C34H42N4O11S/c1-33(2,3)48-31(42)46-26-16-10-8-14-24(26)37(21-29(39)36-23-13-7-12-18-28(23)50(35,44)45)19-20-38(22-30(40)41)25-15-9-11-17-27(25)47-32(43)49-34(4,5)6/h7-18H,19-22H2,1-6H3,(H,36,39)(H,40,41)(H2,35,44,45)
InChIKeyCTLXHRFFMLJREL-UHFFFAOYSA-N
MW714.79 g/mol
LogP5.00
Rot. Bonds13

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-(2-sulfamoylanilino)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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid (PubChem CID 11828656) has the molecular formula C34H42N4O11S and a molecular weight of 714.79 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-sulfamoylanilino)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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid
PubChem CID11828656
Molecular FormulaC34H42N4O11S
Molecular Weight714.79 g/mol
Exact Mass714.26
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-(2-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid
SMILESCC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1ccccc1S(N)(=O)=O)c1ccccc1OC(=O)OC(C)(C)C)CC(=O)O
InChIInChI=1S/C34H42N4O11S/c1-33(2,3)48-31(42)46-26-16-10-8-14-24(26)37(21-29(39)36-23-13-7-12-18-28(23)50(35,44)45)19-20-38(22-30(40)41)25-15-9-11-17-27(25)47-32(43)49-34(4,5)6/h7-18H,19-22H2,1-6H3,(H,36,39)(H,40,41)(H2,35,44,45)
InChIKeyCTLXHRFFMLJREL-UHFFFAOYSA-N
XLogP5.00
TPSA204.10 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.79
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-sulfamoylanilino)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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid (CID 11828656) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]-N-[2-oxo-2-(2-sulfamoylanilino)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-sulfamoylanilino)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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid is CC(C)(C)OC(=O)Oc1ccccc1N(CCN(CC(=O)Nc1ccccc1S(N)(=O)=O)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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid?
The InChIKey is CTLXHRFFMLJREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O11S/c1-33(2,3)48-31(42)46-26-16-10-8-14-24(26)37(21-29(39)36-23-13-7-12-18-28(23)50(35,44)45)19-20-38(22-30(40)41)25-15-9-11-17-27(25)47-32(43)49-34(4,5)6/h7-18H,19-22H2,1-6H3,(H,36,39)(H,40,41)(H2,35,44,45).
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-sulfamoylanilino)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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid has a molecular weight of 714.79 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-sulfamoylanilino)ethyl]anilino]ethyl]anilino]acetic acid is sourced from PubChem (CID 11828656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).