(4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid

C30H53NO10 — CID 159653214

IUPAC(4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid
SMILESCCC(=O)CCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CCC(=O)C(C)(C)C)C(=O)CC(=O)O
InChIInChI=1S/C30H53NO10/c1-5-25(32)10-8-15-38-17-19-40-21-22-41-20-18-39-16-13-28(35)31-14-7-6-9-24(26(33)23-29(36)37)11-12-27(34)30(2,3)4/h24H,5-23H2,1-4H3,(H,31,35)(H,36,37)/t24-/m1/s1
InChIKeyCIYKNVAUZWRDAB-XMMPIXPASA-N
MW587.75 g/mol
LogP3.54
Rot. Bonds28

About (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid

(4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid (PubChem CID 159653214) has the molecular formula C30H53NO10 and a molecular weight of 587.75 g/mol. Its IUPAC name is (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid.

Molecular Properties

Compound Name(4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid
PubChem CID159653214
Molecular FormulaC30H53NO10
Molecular Weight587.75 g/mol
Exact Mass587.37
IUPAC Name(4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid
SMILESCCC(=O)CCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CCC(=O)C(C)(C)C)C(=O)CC(=O)O
InChIInChI=1S/C30H53NO10/c1-5-25(32)10-8-15-38-17-19-40-21-22-41-20-18-39-16-13-28(35)31-14-7-6-9-24(26(33)23-29(36)37)11-12-27(34)30(2,3)4/h24H,5-23H2,1-4H3,(H,31,35)(H,36,37)/t24-/m1/s1
InChIKeyCIYKNVAUZWRDAB-XMMPIXPASA-N
XLogP3.54
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.75
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic 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 (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid?
The IUPAC name of (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid (CID 159653214) is (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid.
What is the SMILES notation for (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid?
The canonical SMILES for (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid is CCC(=O)CCCOCCOCCOCCOCCC(=O)NCCCC[C@H](CCC(=O)C(C)(C)C)C(=O)CC(=O)O.
What is the InChIKey of (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid?
The InChIKey is CIYKNVAUZWRDAB-XMMPIXPASA-N. The full InChI is InChI=1S/C30H53NO10/c1-5-25(32)10-8-15-38-17-19-40-21-22-41-20-18-39-16-13-28(35)31-14-7-6-9-24(26(33)23-29(36)37)11-12-27(34)30(2,3)4/h24H,5-23H2,1-4H3,(H,31,35)(H,36,37)/t24-/m1/s1.
What are the key properties of (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid?
(4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid has a molecular weight of 587.75 g/mol, XLogP of 3.54, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8,8-dimethyl-3,7-dioxo-4-[4-[3-[2-[2-[2-(4-oxohexoxy)ethoxy]ethoxy]ethoxy]propanoylamino]butyl]nonanoic acid is sourced from PubChem (CID 159653214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).