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

C22H28N4O9S — CID 155163096

IUPAC5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C22H28N4O9S/c1-22(2,3)35-21(31)25-24-20(30)15-9-8-14(13-16(15)36(32,33)34)23-17(27)7-5-4-6-12-26-18(28)10-11-19(26)29/h8-11,13H,4-7,12H2,1-3H3,(H,23,27)(H,24,30)(H,25,31)(H,32,33,34)
InChIKeyBZPHQSUQYJJRSX-UHFFFAOYSA-N
MW524.55 g/mol
LogP1.53
Rot. Bonds9

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

5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid (PubChem CID 155163096) has the molecular formula C22H28N4O9S and a molecular weight of 524.55 g/mol. Its IUPAC name is 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid
PubChem CID155163096
Molecular FormulaC22H28N4O9S
Molecular Weight524.55 g/mol
Exact Mass524.16
IUPAC Name5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O
InChIInChI=1S/C22H28N4O9S/c1-22(2,3)35-21(31)25-24-20(30)15-9-8-14(13-16(15)36(32,33)34)23-17(27)7-5-4-6-12-26-18(28)10-11-19(26)29/h8-11,13H,4-7,12H2,1-3H3,(H,23,27)(H,24,30)(H,25,31)(H,32,33,34)
InChIKeyBZPHQSUQYJJRSX-UHFFFAOYSA-N
XLogP1.53
TPSA188.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.55
LogP ≤ 51.53
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)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
The IUPAC name of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid (CID 155163096) is 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid.
What is the SMILES notation for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
The canonical SMILES for 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid is CC(C)(C)OC(=O)NNC(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)O.
What is the InChIKey of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
The InChIKey is BZPHQSUQYJJRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O9S/c1-22(2,3)35-21(31)25-24-20(30)15-9-8-14(13-16(15)36(32,33)34)23-17(27)7-5-4-6-12-26-18(28)10-11-19(26)29/h8-11,13H,4-7,12H2,1-3H3,(H,23,27)(H,24,30)(H,25,31)(H,32,33,34).
What are the key properties of 5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid?
5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid has a molecular weight of 524.55 g/mol, XLogP of 1.53, 9 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)hexanoylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]benzenesulfonic acid is sourced from PubChem (CID 155163096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).