N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

C23H42N2O5 — CID 134421801

IUPACN-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCCC(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C23H42N2O5/c1-8-10-18(24(5)21(27)13-16(2)3)20(29-6)14-22(28)25-12-9-11-19(25)23(30-7)17(4)15-26/h15-20,23H,8-14H2,1-7H3
InChIKeyXMOOFHNFDKASED-UHFFFAOYSA-N
MW426.60 g/mol
LogP2.91
Rot. Bonds13

About N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide

N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (PubChem CID 134421801) has the molecular formula C23H42N2O5 and a molecular weight of 426.60 g/mol. Its IUPAC name is N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
PubChem CID134421801
Molecular FormulaC23H42N2O5
Molecular Weight426.60 g/mol
Exact Mass426.31
IUPAC NameN-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
SMILESCCCC(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C23H42N2O5/c1-8-10-18(24(5)21(27)13-16(2)3)20(29-6)14-22(28)25-12-9-11-19(25)23(30-7)17(4)15-26/h15-20,23H,8-14H2,1-7H3
InChIKeyXMOOFHNFDKASED-UHFFFAOYSA-N
XLogP2.91
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
2-amino-N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide;ethane;methyl (2S)-2-(methylamino)propanoate;propane
CID 144975194
(4Z)-4-ethenyl-2-(methylamino)hepta-4,6-dienoic acid;N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;3-methyl-2-[methyl(propan-2-yl)amino]butanamide
CID 142291749
(4S)-N-[2-[[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-2-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 155417998
2-formamido-N-[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R)-1-methoxy-2-methylpropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N-methylacetamide
CID 146429268
methyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanethioyl]amino]acetate
CID 134548829
2-[[2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]carbamoylamino]acetyl]amino]acetic acid
CID 139439735
N-[1-[2-(3-benzyl-4-chloro-1-methoxy-2-methylpent-4-enyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 146231982
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
N-[(3R,5S)-1-[(2S)-2-[(2R)-3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 174253820
N-[(3R,4S,5S)-1-[(2S)-2-[3-[[(2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 156544716
N-[(5S)-1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166805996

Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The IUPAC name of N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide (CID 134421801) is N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide.
What is the SMILES notation for N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The canonical SMILES for N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is CCCC(C(CC(=O)N1CCCC1C(OC)C(C)C=O)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
The InChIKey is XMOOFHNFDKASED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O5/c1-8-10-18(24(5)21(27)13-16(2)3)20(29-6)14-22(28)25-12-9-11-19(25)23(30-7)17(4)15-26/h15-20,23H,8-14H2,1-7H3.
What are the key properties of N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide?
N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide has a molecular weight of 426.60 g/mol, XLogP of 2.91, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-1-[2-(1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide is sourced from PubChem (CID 134421801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).