acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane

C33H61N5O7 — CID 176958829

IUPACacetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane
SMILESCC.CC=O.CCC.CN1CCCC1C=O.CNC(CC1CCNC1=O)C(C)=O.Cc1cc(C(=O)NC(C=O)C(C)(C)C)no1
InChIInChI=1S/C11H16N2O3.C9H16N2O2.C6H11NO.C3H8.C2H4O.C2H6/c1-7-5-8(13-16-7)10(15)12-9(6-14)11(2,3)4;1-6(12)8(10-2)5-7-3-4-11-9(7)13;1-7-4-2-3-6(7)5-8;1-3-2;1-2-3;1-2/h5-6,9H,1-4H3,(H,12,15);7-8,10H,3-5H2,1-2H3,(H,11,13);5-6H,2-4H2,1H3;3H2,1-2H3;2H,1H3;1-2H3
InChIKeySXJLNGFFOUBCKC-UHFFFAOYSA-N
MW639.88 g/mol
LogP3.94
Rot. Bonds8

About acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane

acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane (PubChem CID 176958829) has the molecular formula C33H61N5O7 and a molecular weight of 639.88 g/mol. Its IUPAC name is acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane.

Molecular Properties

Compound Nameacetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane
PubChem CID176958829
Molecular FormulaC33H61N5O7
Molecular Weight639.88 g/mol
Exact Mass639.46
IUPAC Nameacetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane
SMILESCC.CC=O.CCC.CN1CCCC1C=O.CNC(CC1CCNC1=O)C(C)=O.Cc1cc(C(=O)NC(C=O)C(C)(C)C)no1
InChIInChI=1S/C11H16N2O3.C9H16N2O2.C6H11NO.C3H8.C2H4O.C2H6/c1-7-5-8(13-16-7)10(15)12-9(6-14)11(2,3)4;1-6(12)8(10-2)5-7-3-4-11-9(7)13;1-7-4-2-3-6(7)5-8;1-3-2;1-2-3;1-2/h5-6,9H,1-4H3,(H,12,15);7-8,10H,3-5H2,1-2H3,(H,11,13);5-6H,2-4H2,1H3;3H2,1-2H3;2H,1H3;1-2H3
InChIKeySXJLNGFFOUBCKC-UHFFFAOYSA-N
XLogP3.94
TPSA167.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.88
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane with MolForge

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Related Compounds

5-methyl-N-[2-oxo-2-[[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 167244133
ethane;5-methyl-N-[2-oxo-2-[[1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 155736240
N-[(2S)-1-[(1R,2S,3S,6R,7S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 175840745
N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(propan-2-ylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 176958838
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 167480952
5-methyl-N-[2-oxo-2-[2-[[(3S)-2-oxopyrrolidin-3-yl]methyl]hydrazinyl]ethyl]-1,2-oxazole-3-carboxamide
CID 162739323
N-(1-cyclopropyl-3,3-dimethylbutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 171733325
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
N-[(3S)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-5-oxo-2,3-dihydro-1H-indolizin-6-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 163948647
5-methyl-N-[2-oxo-1-[(2S)-1-oxo-1-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]hex-3-en-2-yl]amino]butan-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 59038112
N-[(3S,6R)-6-[(4-fluorophenyl)methyl]-2-methyl-4,7-dioxo-7-[[(E,2S)-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-5-pyrrolidin-1-ylpent-3-en-2-yl]amino]heptan-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 127048321
methyl 2-(2,2-dimethylpropanoylamino)-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175531737

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane?
The IUPAC name of acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane (CID 176958829) is acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane.
What is the SMILES notation for acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane?
The canonical SMILES for acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane is CC.CC=O.CCC.CN1CCCC1C=O.CNC(CC1CCNC1=O)C(C)=O.Cc1cc(C(=O)NC(C=O)C(C)(C)C)no1.
What is the InChIKey of acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane?
The InChIKey is SXJLNGFFOUBCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3.C9H16N2O2.C6H11NO.C3H8.C2H4O.C2H6/c1-7-5-8(13-16-7)10(15)12-9(6-14)11(2,3)4;1-6(12)8(10-2)5-7-3-4-11-9(7)13;1-7-4-2-3-6(7)5-8;1-3-2;1-2-3;1-2/h5-6,9H,1-4H3,(H,12,15);7-8,10H,3-5H2,1-2H3,(H,11,13);5-6H,2-4H2,1H3;3H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane?
acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane has a molecular weight of 639.88 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;N-(3,3-dimethyl-1-oxobutan-2-yl)-5-methyl-1,2-oxazole-3-carboxamide;ethane;3-[2-(methylamino)-3-oxobutyl]pyrrolidin-2-one;1-methylpyrrolidine-2-carbaldehyde;propane is sourced from PubChem (CID 176958829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).