diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate

C26H46N2O8 — CID 165367444

IUPACdiethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate
SMILESCCOC(=O)CC(NCC1(C)CC(NC(CC(=O)OCC)C(=O)OCC)CC(C)(C)C1)C(=O)OCC
InChIInChI=1S/C26H46N2O8/c1-8-33-21(29)12-19(23(31)35-10-3)27-17-26(7)15-18(14-25(5,6)16-26)28-20(24(32)36-11-4)13-22(30)34-9-2/h18-20,27-28H,8-17H2,1-7H3
InChIKeyLFEFIPPWOBOZHA-UHFFFAOYSA-N
MW514.66 g/mol
LogP2.52
Rot. Bonds15

About diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate

diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate (PubChem CID 165367444) has the molecular formula C26H46N2O8 and a molecular weight of 514.66 g/mol. Its IUPAC name is diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate
PubChem CID165367444
Molecular FormulaC26H46N2O8
Molecular Weight514.66 g/mol
Exact Mass514.33
IUPAC Namediethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate
SMILESCCOC(=O)CC(NCC1(C)CC(NC(CC(=O)OCC)C(=O)OCC)CC(C)(C)C1)C(=O)OCC
InChIInChI=1S/C26H46N2O8/c1-8-33-21(29)12-19(23(31)35-10-3)27-17-26(7)15-18(14-25(5,6)16-26)28-20(24(32)36-11-4)13-22(30)34-9-2/h18-20,27-28H,8-17H2,1-7H3
InChIKeyLFEFIPPWOBOZHA-UHFFFAOYSA-N
XLogP2.52
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 52.52
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-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate?
The IUPAC name of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate (CID 165367444) is diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate.
What is the SMILES notation for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate?
The canonical SMILES for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate is CCOC(=O)CC(NCC1(C)CC(NC(CC(=O)OCC)C(=O)OCC)CC(C)(C)C1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate?
The InChIKey is LFEFIPPWOBOZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46N2O8/c1-8-33-21(29)12-19(23(31)35-10-3)27-17-26(7)15-18(14-25(5,6)16-26)28-20(24(32)36-11-4)13-22(30)34-9-2/h18-20,27-28H,8-17H2,1-7H3.
What are the key properties of diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate?
diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate has a molecular weight of 514.66 g/mol, XLogP of 2.52, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(1,4-diethoxy-1,4-dioxobutan-2-yl)amino]-1,3,3-trimethylcyclohexyl]methylamino]butanedioate is sourced from PubChem (CID 165367444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).