2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate

C27H51N3O8 — CID 158728225

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(C)(CC)CC(C)(C)C(=O)NCCOCCOCCNC(=O)CCN
InChIInChI=1S/C27H51N3O8/c1-8-25(3,4)23(33)37-18-19-38-24(34)27(7,9-2)20-26(5,6)22(32)30-13-15-36-17-16-35-14-12-29-21(31)10-11-28/h8-20,28H2,1-7H3,(H,29,31)(H,30,32)
InChIKeyIKTUJKRFHFIMNT-UHFFFAOYSA-N
MW545.72 g/mol
LogP1.96
Rot. Bonds21

About 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate

2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate (PubChem CID 158728225) has the molecular formula C27H51N3O8 and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
PubChem CID158728225
Molecular FormulaC27H51N3O8
Molecular Weight545.72 g/mol
Exact Mass545.37
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(C)(CC)CC(C)(C)C(=O)NCCOCCOCCNC(=O)CCN
InChIInChI=1S/C27H51N3O8/c1-8-25(3,4)23(33)37-18-19-38-24(34)27(7,9-2)20-26(5,6)22(32)30-13-15-36-17-16-35-14-12-29-21(31)10-11-28/h8-20,28H2,1-7H3,(H,29,31)(H,30,32)
InChIKeyIKTUJKRFHFIMNT-UHFFFAOYSA-N
XLogP1.96
TPSA155.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.72
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4,4-dimethyl-3-oxopentanamide
CID 142404359
3-amino-N-[2-(2-hydroxyethoxy)ethyl]propanamide
CID 61274475
2-[2-(2,2-dimethylbutanoylamino)ethoxy]ethyl prop-2-enoate
CID 170223606
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
3-amino-N-[2-(2-methylprop-2-enoxy)ethyl]propanamide
CID 114467833
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-(carbamoylamino)ethyl 2,2-dimethylbutanoate
CID 153178486
trimethyl-[3-[[2,2,4-trimethyl-4-(3-trimethoxysilylpropoxycarbonyl)hexanoyl]amino]propyl]azanium
CID 59805194
4-amino-N-[2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 145188206

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate (CID 158728225) is 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate is CCC(C)(C)C(=O)OCCOC(=O)C(C)(CC)CC(C)(C)C(=O)NCCOCCOCCNC(=O)CCN.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
The InChIKey is IKTUJKRFHFIMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H51N3O8/c1-8-25(3,4)23(33)37-18-19-38-24(34)27(7,9-2)20-26(5,6)22(32)30-13-15-36-17-16-35-14-12-29-21(31)10-11-28/h8-20,28H2,1-7H3,(H,29,31)(H,30,32).
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate?
2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate has a molecular weight of 545.72 g/mol, XLogP of 1.96, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 5-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethylamino]-2-ethyl-2,4,4-trimethyl-5-oxopentanoate is sourced from PubChem (CID 158728225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).