N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide

C26H40N4O4 — CID 134423456

IUPACN-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)CCC=O)C(C)(C)C
InChIInChI=1S/C26H40N4O4/c1-26(2,3)24(28-22(32)18-27-4)25(34)30-15-8-12-21(30)19-29(23(33)13-9-17-31)16-14-20-10-6-5-7-11-20/h5-7,10-11,17,21,24,27H,8-9,12-16,18-19H2,1-4H3,(H,28,32)
InChIKeyQPKYFVBBNSXIIF-UHFFFAOYSA-N
MW472.63 g/mol
LogP1.78
Rot. Bonds12

About N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide

N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide (PubChem CID 134423456) has the molecular formula C26H40N4O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
PubChem CID134423456
Molecular FormulaC26H40N4O4
Molecular Weight472.63 g/mol
Exact Mass472.30
IUPAC NameN-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
SMILESCNCC(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)CCC=O)C(C)(C)C
InChIInChI=1S/C26H40N4O4/c1-26(2,3)24(28-22(32)18-27-4)25(34)30-15-8-12-21(30)19-29(23(33)13-9-17-31)16-14-20-10-6-5-7-11-20/h5-7,10-11,17,21,24,27H,8-9,12-16,18-19H2,1-4H3,(H,28,32)
InChIKeyQPKYFVBBNSXIIF-UHFFFAOYSA-N
XLogP1.78
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143577788
(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
(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
N'-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[(1-methylpyrrolidin-2-yl)methyl]-N,N'-bis[[3-(trifluoromethyl)phenyl]methyl]decanediamide
CID 143577817
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-[[1-(2-cyclohexyl-2-formamidoacetyl)pyrrolidin-2-yl]methyl]-2-(methylamino)-N-(2-phenylethyl)acetamide;N-methylethanamine
CID 143916555
N-[[(2S)-1-[(2S)-2-[[2-(methylamino)acetyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)naphthalene-1-carboxamide
CID 143330152
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
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
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
(2R)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-2-(methanesulfonamido)-3-phenyl-N-(2-phenylethyl)propanamide
CID 59423296
4-[[2-(methylamino)acetyl]amino]-N-[3-methyl-3-(methylamino)butyl]-5-oxo-5-[2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentanamide
CID 143447809

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide (CID 134423456) is N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide is CNCC(=O)NC(C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)CCC=O)C(C)(C)C.
What is the InChIKey of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide?
The InChIKey is QPKYFVBBNSXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O4/c1-26(2,3)24(28-22(32)18-27-4)25(34)30-15-8-12-21(30)19-29(23(33)13-9-17-31)16-14-20-10-6-5-7-11-20/h5-7,10-11,17,21,24,27H,8-9,12-16,18-19H2,1-4H3,(H,28,32).
What are the key properties of N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide?
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide has a molecular weight of 472.63 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 134423456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).