ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C25H38N2O8 — CID 143590756

IUPACethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC.CN(OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)CCC=O
InChIInChI=1S/C23H32N2O8.C2H6/c1-24(19(27)6-5-14-26)33-22(30)7-3-2-4-15-32-23(31)18-10-8-17(9-11-18)16-25-20(28)12-13-21(25)29;1-2/h12-14,17-18H,2-11,15-16H2,1H3;1-2H3
InChIKeyUIXCPGVFLMBQFQ-UHFFFAOYSA-N
MW494.59 g/mol
LogP2.74
Rot. Bonds12

About ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 143590756) has the molecular formula C25H38N2O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID143590756
Molecular FormulaC25H38N2O8
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Nameethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCC.CN(OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)CCC=O
InChIInChI=1S/C23H32N2O8.C2H6/c1-24(19(27)6-5-14-26)33-22(30)7-3-2-4-15-32-23(31)18-10-8-17(9-11-18)16-25-20(28)12-13-21(25)29;1-2/h12-14,17-18H,2-11,15-16H2,1H3;1-2H3
InChIKeyUIXCPGVFLMBQFQ-UHFFFAOYSA-N
XLogP2.74
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 143590756) is ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CC.CN(OC(=O)CCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(=O)CCC=O.
What is the InChIKey of ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is UIXCPGVFLMBQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O8.C2H6/c1-24(19(27)6-5-14-26)33-22(30)7-3-2-4-15-32-23(31)18-10-8-17(9-11-18)16-25-20(28)12-13-21(25)29;1-2/h12-14,17-18H,2-11,15-16H2,1H3;1-2H3.
What are the key properties of ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 2.74, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[6-[methyl(4-oxobutanoyl)amino]oxy-6-oxohexyl] 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143590756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).