N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide

C39H73N3O7 — CID 139473593

IUPACN-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)N1CCCC1C(=O)NCCCOCCOCCOCCCNC(=O)CCC=O
InChIInChI=1S/C39H73N3O7/c1-32(2)13-6-14-33(3)15-7-16-34(4)17-8-18-35(5)31-38(45)42-23-9-19-36(42)39(46)41-22-12-26-48-28-30-49-29-27-47-25-11-21-40-37(44)20-10-24-43/h24,32-36H,6-23,25-31H2,1-5H3,(H,40,44)(H,41,46)
InChIKeyNROKCAQXDUXWTA-UHFFFAOYSA-N
MW696.03 g/mol
LogP6.48
Rot. Bonds32

About N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide

N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide (PubChem CID 139473593) has the molecular formula C39H73N3O7 and a molecular weight of 696.03 g/mol. Its IUPAC name is N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide
PubChem CID139473593
Molecular FormulaC39H73N3O7
Molecular Weight696.03 g/mol
Exact Mass695.54
IUPAC NameN-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)N1CCCC1C(=O)NCCCOCCOCCOCCCNC(=O)CCC=O
InChIInChI=1S/C39H73N3O7/c1-32(2)13-6-14-33(3)15-7-16-34(4)17-8-18-35(5)31-38(45)42-23-9-19-36(42)39(46)41-22-12-26-48-28-30-49-29-27-47-25-11-21-40-37(44)20-10-24-43/h24,32-36H,6-23,25-31H2,1-5H3,(H,40,44)(H,41,46)
InChIKeyNROKCAQXDUXWTA-UHFFFAOYSA-N
XLogP6.48
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.03
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide 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

sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[[1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carbonyl]amino]pentanoate
CID 153428513
3,7-dimethyl-N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-9-(2,2,6-trimethylcyclohexyl)nonanamide
CID 139473592
6-methyl-N-[3-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]propyl]heptanamide
CID 130253038
7-[[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]pyrrolidine-2-carbonyl]amino]heptylazanium
CID 142081037
4-[3-[2-[2-[3-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-5-methoxy-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoic acid
CID 139473492
1-(cyclopropanecarbonyl)-N-[3-(2-hydroxyethoxy)propyl]pyrrolidine-2-carboxamide
CID 106305764
N-ethyl-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170386383
1-acetyl-N-[3-[2-[2-[3-(ethynylamino)propoxy]ethoxy]ethoxy]propyl]pyrrolidine-2-carboxamide
CID 135214600
4-[(2S)-2-(heptylcarbamoyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 177401616
tert-butyl (2R)-2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 70050480
tert-butyl 2-(3-methylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 57153522
sodium 5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-5-oxo-4-[(1-tetradecanoylpyrrolidine-2-carbonyl)amino]pentanoate
CID 153428515

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide (CID 139473593) is N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)N1CCCC1C(=O)NCCCOCCOCCOCCCNC(=O)CCC=O.
What is the InChIKey of N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide?
The InChIKey is NROKCAQXDUXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H73N3O7/c1-32(2)13-6-14-33(3)15-7-16-34(4)17-8-18-35(5)31-38(45)42-23-9-19-36(42)39(46)41-22-12-26-48-28-30-49-29-27-47-25-11-21-40-37(44)20-10-24-43/h24,32-36H,6-23,25-31H2,1-5H3,(H,40,44)(H,41,46).
What are the key properties of N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide?
N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide has a molecular weight of 696.03 g/mol, XLogP of 6.48, 32 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[3-(4-oxobutanoylamino)propoxy]ethoxy]ethoxy]propyl]-1-(3,7,11,15-tetramethylhexadecanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139473593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).