N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide

C22H39NO7 — CID 178008588

IUPACN-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
SMILESCCC(=O)CCOCC(COCCC(C)=O)(COCCC(=O)C(C)C)NC(=O)CC
InChIInChI=1S/C22H39NO7/c1-6-19(25)9-12-29-15-22(23-21(27)7-2,14-28-11-8-18(5)24)16-30-13-10-20(26)17(3)4/h17H,6-16H2,1-5H3,(H,23,27)
InChIKeyTTXZKXCTKGMOOV-UHFFFAOYSA-N
MW429.55 g/mol
LogP2.26
Rot. Bonds19

About N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide

N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide (PubChem CID 178008588) has the molecular formula C22H39NO7 and a molecular weight of 429.55 g/mol. Its IUPAC name is N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
PubChem CID178008588
Molecular FormulaC22H39NO7
Molecular Weight429.55 g/mol
Exact Mass429.27
IUPAC NameN-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
SMILESCCC(=O)CCOCC(COCCC(C)=O)(COCCC(=O)C(C)C)NC(=O)CC
InChIInChI=1S/C22H39NO7/c1-6-19(25)9-12-29-15-22(23-21(27)7-2,14-28-11-8-18(5)24)16-30-13-10-20(26)17(3)4/h17H,6-16H2,1-5H3,(H,23,27)
InChIKeyTTXZKXCTKGMOOV-UHFFFAOYSA-N
XLogP2.26
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
CID 177178068
ethane;3-(2-ethoxy-2-methylpropoxy)-N-[1-(5-methyl-3-oxohexoxy)-2-[(4-methyl-3-oxopentoxy)methyl]-3-(3-oxobutoxy)propan-2-yl]butanamide;methanol
CID 178007529
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
CID 167408697
methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate
CID 134401167
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol
CID 171557290
5-methyl-4-oxo-N-[2-[2-(3-oxopentoxy)ethoxy]ethyl]hexanamide
CID 162740350
3-[2-[3-[2,2-bis[[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]methyl]-4-methylpentoxy]propanoylamino]-2-(2-carboxyethoxymethyl)-3-(3-oxobutoxy)propoxy]propanoic acid
CID 161411471
N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxobutoxy)propan-2-yl]acetamide
CID 167221569
N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxopentoxy)-2-(3-oxopentoxymethyl)propan-2-yl]-4-[4-(2-methylpropanoyl)-2H-azepin-7-yl]benzamide
CID 176953313
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
N-[2-(3-oxobutoxy)ethyl]propanamide
CID 170259518
1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one
CID 163268696

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide?
The IUPAC name of N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide (CID 178008588) is N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide.
What is the SMILES notation for N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide?
The canonical SMILES for N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide is CCC(=O)CCOCC(COCCC(C)=O)(COCCC(=O)C(C)C)NC(=O)CC.
What is the InChIKey of N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide?
The InChIKey is TTXZKXCTKGMOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO7/c1-6-19(25)9-12-29-15-22(23-21(27)7-2,14-28-11-8-18(5)24)16-30-13-10-20(26)17(3)4/h17H,6-16H2,1-5H3,(H,23,27).
What are the key properties of N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide?
N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide has a molecular weight of 429.55 g/mol, XLogP of 2.26, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide is sourced from PubChem (CID 178008588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).