N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide

C28H38N4O3 — CID 134423545

IUPACN-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
SMILESCC(C)C(NC(=O)CN)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C28H38N4O3/c1-21(2)27(30-25(33)19-29)28(35)32-16-9-14-24(32)20-31(17-15-22-10-5-3-6-11-22)26(34)18-23-12-7-4-8-13-23/h3-8,10-13,21,24,27H,9,14-20,29H2,1-2H3,(H,30,33)
InChIKeyFLOSTXADFNOVDZ-UHFFFAOYSA-N
MW478.64 g/mol
LogP2.39
Rot. Bonds11

About N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide

N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide (PubChem CID 134423545) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
PubChem CID134423545
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC NameN-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide
SMILESCC(C)C(NC(=O)CN)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C28H38N4O3/c1-21(2)27(30-25(33)19-29)28(35)32-16-9-14-24(32)20-31(17-15-22-10-5-3-6-11-22)26(34)18-23-12-7-4-8-13-23/h3-8,10-13,21,24,27H,9,14-20,29H2,1-2H3,(H,30,33)
InChIKeyFLOSTXADFNOVDZ-UHFFFAOYSA-N
XLogP2.39
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
(3S)-3-[(2-aminoacetyl)amino]-4-oxo-4-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]butanamide
CID 89384600
(2S)-2-amino-N-[(2S)-1-[(2S)-2-[[(1-hydroxy-2-phenylethyl)-(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]propanamide
CID 143330196
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 134423456
(2R)-2-amino-N-[[(2S)-1-[2-[[(2S)-2-(methylamino)propanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 143447742
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
(2S)-N-[(2S)-3-cyclohexyl-1-oxo-1-[(2S)-2-[[2-phenylethyl(propanoyl)amino]methyl]pyrrolidin-1-yl]propan-2-yl]-2-(methylamino)propanamide
CID 58756377
(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
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
2-amino-N-[(2S)-1-[(2S)-2-(2,3-dioxo-3-phenylpropanoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide;hydrobromide
CID 141234271
(2R)-N-[(2R)-1-[(2S)-2-[[bis(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-(methylamino)propanamide
CID 11648369

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide?
The IUPAC name of N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide (CID 134423545) is N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide is CC(C)C(NC(=O)CN)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide?
The InChIKey is FLOSTXADFNOVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-21(2)27(30-25(33)19-29)28(35)32-16-9-14-24(32)20-31(17-15-22-10-5-3-6-11-22)26(34)18-23-12-7-4-8-13-23/h3-8,10-13,21,24,27H,9,14-20,29H2,1-2H3,(H,30,33).
What are the key properties of N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide?
N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide has a molecular weight of 478.64 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl]-2-phenyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 134423545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).