[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid

C28H33N3O12S — CID 173056124

IUPAC[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid
SMILESO=C(CCC(=NS(=O)(=O)O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C28H33N3O12S/c32-22-10-11-23(33)30(22)15-17-1-5-19(6-2-17)27(37)42-21(29-44(39,40)41)9-14-26(36)43-28(38)20-7-3-18(4-8-20)16-31-24(34)12-13-25(31)35/h10-13,17-20H,1-9,14-16H2,(H,39,40,41)
InChIKeyMYIDDEOKJASCIR-UHFFFAOYSA-N
MW635.65 g/mol
LogP1.04
Rot. Bonds10

About [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid

[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid (PubChem CID 173056124) has the molecular formula C28H33N3O12S and a molecular weight of 635.65 g/mol. Its IUPAC name is [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid.

Molecular Properties

Compound Name[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid
PubChem CID173056124
Molecular FormulaC28H33N3O12S
Molecular Weight635.65 g/mol
Exact Mass635.18
IUPAC Name[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid
SMILESO=C(CCC(=NS(=O)(=O)O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C28H33N3O12S/c32-22-10-11-23(33)30(22)15-17-1-5-19(6-2-17)27(37)42-21(29-44(39,40)41)9-14-26(36)43-28(38)20-7-3-18(4-8-20)16-31-24(34)12-13-25(31)35/h10-13,17-20H,1-9,14-16H2,(H,39,40,41)
InChIKeyMYIDDEOKJASCIR-UHFFFAOYSA-N
XLogP1.04
TPSA211.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid?
The IUPAC name of [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid (CID 173056124) is [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid.
What is the SMILES notation for [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid?
The canonical SMILES for [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid is O=C(CCC(=NS(=O)(=O)O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid?
The InChIKey is MYIDDEOKJASCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O12S/c32-22-10-11-23(33)30(22)15-17-1-5-19(6-2-17)27(37)42-21(29-44(39,40)41)9-14-26(36)43-28(38)20-7-3-18(4-8-20)16-31-24(34)12-13-25(31)35/h10-13,17-20H,1-9,14-16H2,(H,39,40,41).
What are the key properties of [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid?
[1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid has a molecular weight of 635.65 g/mol, XLogP of 1.04, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy]-4-oxobutylidene]sulfamic acid is sourced from PubChem (CID 173056124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).