[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C28H33N3O9 — CID 18947725

IUPAC[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILES[H]/N=C(\CCC(=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C28H33N3O9/c29-21(39-27(37)19-5-1-17(2-6-19)15-30-22(32)10-11-23(30)33)9-14-26(36)40-28(38)20-7-3-18(4-8-20)16-31-24(34)12-13-25(31)35/h10-13,17-20,29H,1-9,14-16H2/b29-21+
InChIKeyVFUMDZQUGWCLOP-XHLNEMQHSA-N
MW555.58 g/mol
LogP1.82
Rot. Bonds9

About [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 18947725) has the molecular formula C28H33N3O9 and a molecular weight of 555.58 g/mol. Its IUPAC name is [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID18947725
Molecular FormulaC28H33N3O9
Molecular Weight555.58 g/mol
Exact Mass555.22
IUPAC Name[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILES[H]/N=C(\CCC(=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C28H33N3O9/c29-21(39-27(37)19-5-1-17(2-6-19)15-30-22(32)10-11-23(30)33)9-14-26(36)40-28(38)20-7-3-18(4-8-20)16-31-24(34)12-13-25(31)35/h10-13,17-20,29H,1-9,14-16H2/b29-21+
InChIKeyVFUMDZQUGWCLOP-XHLNEMQHSA-N
XLogP1.82
TPSA168.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 18947725) is [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is [H]/N=C(\CCC(=O)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)OC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is VFUMDZQUGWCLOP-XHLNEMQHSA-N. The full InChI is InChI=1S/C28H33N3O9/c29-21(39-27(37)19-5-1-17(2-6-19)15-30-22(32)10-11-23(30)33)9-14-26(36)40-28(38)20-7-3-18(4-8-20)16-31-24(34)12-13-25(31)35/h10-13,17-20,29H,1-9,14-16H2/b29-21+.
What are the key properties of [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 555.58 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-4-oxobutanimidoyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18947725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).