2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid

C29H50N2O8 — CID 138469893

IUPAC2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid
SMILESCCN(C1CCC(CC2CCC(N(CC)C(CC)(CC(=O)O)C(=O)O)CC2)CC1)C(CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H50N2O8/c1-5-28(26(36)37,18-24(32)33)30(7-3)22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31(8-4)29(6-2,27(38)39)19-25(34)35/h20-23H,5-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyJZTIRUBTUGHRJJ-UHFFFAOYSA-N
MW554.73 g/mol
LogP4.55
Rot. Bonds16

About 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid

2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid (PubChem CID 138469893) has the molecular formula C29H50N2O8 and a molecular weight of 554.73 g/mol. Its IUPAC name is 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid.

Molecular Properties

Compound Name2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid
PubChem CID138469893
Molecular FormulaC29H50N2O8
Molecular Weight554.73 g/mol
Exact Mass554.36
IUPAC Name2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid
SMILESCCN(C1CCC(CC2CCC(N(CC)C(CC)(CC(=O)O)C(=O)O)CC2)CC1)C(CC)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H50N2O8/c1-5-28(26(36)37,18-24(32)33)30(7-3)22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31(8-4)29(6-2,27(38)39)19-25(34)35/h20-23H,5-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39)
InChIKeyJZTIRUBTUGHRJJ-UHFFFAOYSA-N
XLogP4.55
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.73
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid 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 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid?
The IUPAC name of 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid (CID 138469893) is 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid.
What is the SMILES notation for 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid?
The canonical SMILES for 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid is CCN(C1CCC(CC2CCC(N(CC)C(CC)(CC(=O)O)C(=O)O)CC2)CC1)C(CC)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid?
The InChIKey is JZTIRUBTUGHRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N2O8/c1-5-28(26(36)37,18-24(32)33)30(7-3)22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)31(8-4)29(6-2,27(38)39)19-25(34)35/h20-23H,5-19H2,1-4H3,(H,32,33)(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid?
2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid has a molecular weight of 554.73 g/mol, XLogP of 4.55, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[1,2-dicarboxybutan-2-yl(ethyl)amino]cyclohexyl]methyl]cyclohexyl]-ethylamino]-2-ethylbutanedioic acid is sourced from PubChem (CID 138469893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).