ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate

C28H46N2O8 — CID 89100032

IUPACethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate
SMILESCCOC(=O)CC(CCC=O)C(=O)NCC1(C)CC(NC(=O)C(CCCC=O)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C28H46N2O8/c1-6-37-23(33)15-20(11-10-14-32)24(34)29-19-28(5)17-21(16-27(3,4)18-28)30-25(35)22(12-8-9-13-31)26(36)38-7-2/h13-14,20-22H,6-12,15-19H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyAERDDTRPZQIMKB-UHFFFAOYSA-N
MW538.68 g/mol
LogP2.90
Rot. Bonds17

About ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate

ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate (PubChem CID 89100032) has the molecular formula C28H46N2O8 and a molecular weight of 538.68 g/mol. Its IUPAC name is ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate
PubChem CID89100032
Molecular FormulaC28H46N2O8
Molecular Weight538.68 g/mol
Exact Mass538.33
IUPAC Nameethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate
SMILESCCOC(=O)CC(CCC=O)C(=O)NCC1(C)CC(NC(=O)C(CCCC=O)C(=O)OCC)CC(C)(C)C1
InChIInChI=1S/C28H46N2O8/c1-6-37-23(33)15-20(11-10-14-32)24(34)29-19-28(5)17-21(16-27(3,4)18-28)30-25(35)22(12-8-9-13-31)26(36)38-7-2/h13-14,20-22H,6-12,15-19H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyAERDDTRPZQIMKB-UHFFFAOYSA-N
XLogP2.90
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 52.90
H-Bond Donors ≤ 52
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate?
The IUPAC name of ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate (CID 89100032) is ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate.
What is the SMILES notation for ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate?
The canonical SMILES for ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate is CCOC(=O)CC(CCC=O)C(=O)NCC1(C)CC(NC(=O)C(CCCC=O)C(=O)OCC)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate?
The InChIKey is AERDDTRPZQIMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O8/c1-6-37-23(33)15-20(11-10-14-32)24(34)29-19-28(5)17-21(16-27(3,4)18-28)30-25(35)22(12-8-9-13-31)26(36)38-7-2/h13-14,20-22H,6-12,15-19H2,1-5H3,(H,29,34)(H,30,35).
What are the key properties of ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate?
ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate has a molecular weight of 538.68 g/mol, XLogP of 2.90, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[[[2-(2-ethoxy-2-oxoethyl)-5-oxopentanoyl]amino]methyl]-3,5,5-trimethylcyclohexyl]carbamoyl]-6-oxohexanoate is sourced from PubChem (CID 89100032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).