N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen

C28H28N2O8S — CID 163236725

IUPACN-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen
SMILESO=C(NC1CCC1)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NC3CCC3)C4=O)cc2C1=O.[H][H].[H][H]
InChIInChI=1S/C28H24N2O8S.2H2/c31-23-17-9-7-15(11-19(17)25(33)21(23)27(35)29-13-3-1-4-13)39(37,38)16-8-10-18-20(12-16)26(34)22(24(18)32)28(36)30-14-5-2-6-14;;/h7-14,21-22H,1-6H2,(H,29,35)(H,30,36);2*1H
InChIKeyACWWRILTXVBAFH-UHFFFAOYSA-N
MW552.61 g/mol
LogP2.34
Rot. Bonds6

About N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen

N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen (PubChem CID 163236725) has the molecular formula C28H28N2O8S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen
PubChem CID163236725
Molecular FormulaC28H28N2O8S
Molecular Weight552.61 g/mol
Exact Mass552.16
IUPAC NameN-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen
SMILESO=C(NC1CCC1)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NC3CCC3)C4=O)cc2C1=O.[H][H].[H][H]
InChIInChI=1S/C28H24N2O8S.2H2/c31-23-17-9-7-15(11-19(17)25(33)21(23)27(35)29-13-3-1-4-13)39(37,38)16-8-10-18-20(12-16)26(34)22(24(18)32)28(36)30-14-5-2-6-14;;/h7-14,21-22H,1-6H2,(H,29,35)(H,30,36);2*1H
InChIKeyACWWRILTXVBAFH-UHFFFAOYSA-N
XLogP2.34
TPSA160.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen?
The IUPAC name of N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen (CID 163236725) is N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen.
What is the SMILES notation for N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen?
The canonical SMILES for N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen is O=C(NC1CCC1)C1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)C(C(=O)NC3CCC3)C4=O)cc2C1=O.[H][H].[H][H].
What is the InChIKey of N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen?
The InChIKey is ACWWRILTXVBAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O8S.2H2/c31-23-17-9-7-15(11-19(17)25(33)21(23)27(35)29-13-3-1-4-13)39(37,38)16-8-10-18-20(12-16)26(34)22(24(18)32)28(36)30-14-5-2-6-14;;/h7-14,21-22H,1-6H2,(H,29,35)(H,30,36);2*1H.
What are the key properties of N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen?
N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen has a molecular weight of 552.61 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-[2-(cyclobutylcarbamoyl)-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 163236725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).