N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide

C23H36N4O3 — CID 143577788

IUPACN-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1CN(C=O)CCc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H36N4O3/c1-23(2,3)21(25-20(29)15-24-4)22(30)27-13-8-11-19(27)16-26(17-28)14-12-18-9-6-5-7-10-18/h5-7,9-10,17,19,21,24H,8,11-16H2,1-4H3,(H,25,29)
InChIKeyIHWKJAXMCORTEI-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.43
Rot. Bonds10

About N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide

N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide (PubChem CID 143577788) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
PubChem CID143577788
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC NameN-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1CN(C=O)CCc1ccccc1)C(C)(C)C
InChIInChI=1S/C23H36N4O3/c1-23(2,3)21(25-20(29)15-24-4)22(30)27-13-8-11-19(27)16-26(17-28)14-12-18-9-6-5-7-10-18/h5-7,9-10,17,19,21,24H,8,11-16H2,1-4H3,(H,25,29)
InChIKeyIHWKJAXMCORTEI-UHFFFAOYSA-N
XLogP1.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 134423456
N-[3,3-dimethyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143330081
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-3-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 58756396
(2S)-N-[(2S)-1-[(2S)-2-[[[2-[[4-[[2-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]sulfamoyl]phenyl]sulfonylamino]acetyl]-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25074060
(2S)-N-[(2S)-1-[(2S)-2-[[[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)sulfamoyl]phenyl]sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 25071883
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 53373863
(2S)-N-[(2S)-3,3-dimethyl-1-[(2S)-2-[[(4-methylsulfonylphenyl)sulfonyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 59423152
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
(2S)-N-[(2S)-1-[(2S)-2-[[[4-[[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]amino]phenyl]carbamoyl-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157312623
1-N,4-N-bis[(2R)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-1-oxopropan-2-yl]benzene-1,4-dicarboxamide
CID 89323355
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenoxy]-N-(2-phenylethyl)benzamide
CID 157412817

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide?
The IUPAC name of N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide (CID 143577788) is N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide.
What is the SMILES notation for N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide?
The canonical SMILES for N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide is CNCC(=O)NC(C(=O)N1CCCC1CN(C=O)CCc1ccccc1)C(C)(C)C.
What is the InChIKey of N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide?
The InChIKey is IHWKJAXMCORTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-23(2,3)21(25-20(29)15-24-4)22(30)27-13-8-11-19(27)16-26(17-28)14-12-18-9-6-5-7-10-18/h5-7,9-10,17,19,21,24H,8,11-16H2,1-4H3,(H,25,29).
What are the key properties of N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide?
N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide has a molecular weight of 416.57 g/mol, XLogP of 1.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide is sourced from PubChem (CID 143577788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).