diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate

C29H50N2O8 — CID 11272882

IUPACdiethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate
SMILESCCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)CC2)CC1)C(=O)OCC
InChIInChI=1S/C29H50N2O8/c1-5-36-26(32)18-24(28(34)38-7-3)30-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31-25(29(35)39-8-4)19-27(33)37-6-2/h20-25,30-31H,5-19H2,1-4H3
InChIKeyVLJCQQPKCXJKKM-UHFFFAOYSA-N
MW554.73 g/mol
LogP3.44
Rot. Bonds16

About diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate

diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate (PubChem CID 11272882) has the molecular formula C29H50N2O8 and a molecular weight of 554.73 g/mol. Its IUPAC name is diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate
PubChem CID11272882
Molecular FormulaC29H50N2O8
Molecular Weight554.73 g/mol
Exact Mass554.36
IUPAC Namediethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate
SMILESCCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)CC2)CC1)C(=O)OCC
InChIInChI=1S/C29H50N2O8/c1-5-36-26(32)18-24(28(34)38-7-3)30-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31-25(29(35)39-8-4)19-27(33)37-6-2/h20-25,30-31H,5-19H2,1-4H3
InChIKeyVLJCQQPKCXJKKM-UHFFFAOYSA-N
XLogP3.44
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate (CID 11272882) is diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate is CCOC(=O)CC(NC1CCC(CC2CCC(NC(CC(=O)OCC)C(=O)OCC)CC2)CC1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate?
The InChIKey is VLJCQQPKCXJKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O8/c1-5-36-26(32)18-24(28(34)38-7-3)30-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31-25(29(35)39-8-4)19-27(33)37-6-2/h20-25,30-31H,5-19H2,1-4H3.
What are the key properties of diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate?
diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate has a molecular weight of 554.73 g/mol, XLogP of 3.44, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[[4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]cyclohexyl]methyl]cyclohexyl]amino]butanedioate is sourced from PubChem (CID 11272882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).