5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid

C22H30N4O8S — CID 155667959

IUPAC5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(NCCCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C22H30N4O8S/c1-22(2,3)34-21(30)25-24-20(29)16-9-8-15(14-17(16)35(31,32)33)23-12-6-4-5-7-13-26-18(27)10-11-19(26)28/h8-11,14,23H,4-7,12-13H2,1-3H3,(H,24,29)(H,25,30)(H,31,32,33)
InChIKeyOCIZVHRYGNYOPX-UHFFFAOYSA-N
MW510.57 g/mol
LogP2.00
Rot. Bonds10

About 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid

5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid (PubChem CID 155667959) has the molecular formula C22H30N4O8S and a molecular weight of 510.57 g/mol. Its IUPAC name is 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid
PubChem CID155667959
Molecular FormulaC22H30N4O8S
Molecular Weight510.57 g/mol
Exact Mass510.18
IUPAC Name5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(NCCCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C22H30N4O8S/c1-22(2,3)34-21(30)25-24-20(29)16-9-8-15(14-17(16)35(31,32)33)23-12-6-4-5-7-13-26-18(27)10-11-19(26)28/h8-11,14,23H,4-7,12-13H2,1-3H3,(H,24,29)(H,25,30)(H,31,32,33)
InChIKeyOCIZVHRYGNYOPX-UHFFFAOYSA-N
XLogP2.00
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
The IUPAC name of 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid (CID 155667959) is 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid is CC(C)(C)OC(=O)NNC(=O)c1ccc(NCCCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O.
What is the InChIKey of 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
The InChIKey is OCIZVHRYGNYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O8S/c1-22(2,3)34-21(30)25-24-20(29)16-9-8-15(14-17(16)35(31,32)33)23-12-6-4-5-7-13-26-18(27)10-11-19(26)28/h8-11,14,23H,4-7,12-13H2,1-3H3,(H,24,29)(H,25,30)(H,31,32,33).
What are the key properties of 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid has a molecular weight of 510.57 g/mol, XLogP of 2.00, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 155667959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).