2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane

C22H45N3O4 — CID 176564647

IUPAC2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane
SMILESCCC.CCC(C)C(C(CC(C)=O)OC)N(C)C(=O)CNC=O.CN1CCCC1
InChIInChI=1S/C14H26N2O4.C5H11N.C3H8/c1-6-10(2)14(12(20-5)7-11(3)18)16(4)13(19)8-15-9-17;1-6-4-2-3-5-6;1-3-2/h9-10,12,14H,6-8H2,1-5H3,(H,15,17);2-5H2,1H3;3H2,1-2H3
InChIKeyDTGZXGCFINLWBR-UHFFFAOYSA-N
MW415.62 g/mol
LogP2.73
Rot. Bonds10

About 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane

2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane (PubChem CID 176564647) has the molecular formula C22H45N3O4 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane.

Molecular Properties

Compound Name2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane
PubChem CID176564647
Molecular FormulaC22H45N3O4
Molecular Weight415.62 g/mol
Exact Mass415.34
IUPAC Name2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane
SMILESCCC.CCC(C)C(C(CC(C)=O)OC)N(C)C(=O)CNC=O.CN1CCCC1
InChIInChI=1S/C14H26N2O4.C5H11N.C3H8/c1-6-10(2)14(12(20-5)7-11(3)18)16(4)13(19)8-15-9-17;1-6-4-2-3-5-6;1-3-2/h9-10,12,14H,6-8H2,1-5H3,(H,15,17);2-5H2,1H3;3H2,1-2H3
InChIKeyDTGZXGCFINLWBR-UHFFFAOYSA-N
XLogP2.73
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.62
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanamide
CID 130443240
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
CID 158101367
N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-2-(methylamino)acetamide
CID 142609007
3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[[4-(methylamino)phenyl]methylsulfanyl]propanamide
CID 166970020
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-(4-formamidophenyl)sulfinyl-3-methoxy-2-methylpropanamide
CID 166824102
methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
CID 161039194
2-(dimethylamino)propan-1-ol;3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[1-hydroxy-3-(1,3-thiazol-2-yl)propan-2-yl]-3-methoxy-2-methylpropanamide;propane
CID 170794473
methyl (3R,4S,5S)-4-[[(2S)-2-ethyl-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoate
CID 148647459
2-amino-N-[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]-2-methylpropanamide
CID 166824179

Frequently Asked Questions

What is the IUPAC name of 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane?
The IUPAC name of 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane (CID 176564647) is 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane.
What is the SMILES notation for 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane?
The canonical SMILES for 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane is CCC.CCC(C)C(C(CC(C)=O)OC)N(C)C(=O)CNC=O.CN1CCCC1.
What is the InChIKey of 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane?
The InChIKey is DTGZXGCFINLWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4.C5H11N.C3H8/c1-6-10(2)14(12(20-5)7-11(3)18)16(4)13(19)8-15-9-17;1-6-4-2-3-5-6;1-3-2/h9-10,12,14H,6-8H2,1-5H3,(H,15,17);2-5H2,1H3;3H2,1-2H3.
What are the key properties of 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane?
2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane has a molecular weight of 415.62 g/mol, XLogP of 2.73, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane is sourced from PubChem (CID 176564647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).