N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide

C36H47N3O2 — CID 143916483

IUPACN-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide
SMILESCCCCC(CC)C(N)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C36H47N3O2/c1-4-6-13-29(5-2)34(37)36(41)39-24-10-14-33(39)26-38(25-23-28-11-8-7-9-12-28)35(40)32-21-19-31(20-22-32)30-17-15-27(3)16-18-30/h7-9,11-12,15-22,29,33-34H,4-6,10,13-14,23-26,37H2,1-3H3
InChIKeyOTDKOLBJDLPSJA-UHFFFAOYSA-N
MW553.79 g/mol
LogP6.88
Rot. Bonds13

About N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide

N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide (PubChem CID 143916483) has the molecular formula C36H47N3O2 and a molecular weight of 553.79 g/mol. Its IUPAC name is N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide
PubChem CID143916483
Molecular FormulaC36H47N3O2
Molecular Weight553.79 g/mol
Exact Mass553.37
IUPAC NameN-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide
SMILESCCCCC(CC)C(N)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C36H47N3O2/c1-4-6-13-29(5-2)34(37)36(41)39-24-10-14-33(39)26-38(25-23-28-11-8-7-9-12-28)35(40)32-21-19-31(20-22-32)30-17-15-27(3)16-18-30/h7-9,11-12,15-22,29,33-34H,4-6,10,13-14,23-26,37H2,1-3H3
InChIKeyOTDKOLBJDLPSJA-UHFFFAOYSA-N
XLogP6.88
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 88926962
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 59423149
N-[[(2S)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-cyclopropyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341073
N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-4-pyrrol-1-ylbenzamide
CID 58756362
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
N-[[(2S)-1-[(2S,5S)-5-(methylamino)-4-oxo-2-phenylhexanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenyl]-N-(2-phenylethyl)benzamide
CID 58341119
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)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminobutanamide
CID 15948559
2-amino-1-(2-benzylpyrrolidin-1-yl)hexan-1-one
CID 60938876
6-N-[[(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-2-N-[[(2R)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]methyl]-2-N,6-N-bis(2-phenylethyl)naphthalene-2,6-dicarboxamide
CID 44608344
4-[4-[[2-[[(2S)-1-[(2S)-2-amino-2-cyclohexylacetyl]piperidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 70943079
4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
CID 58969894

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide?
The IUPAC name of N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide (CID 143916483) is N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide.
What is the SMILES notation for N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide?
The canonical SMILES for N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide is CCCCC(CC)C(N)C(=O)N1CCCC1CN(CCc1ccccc1)C(=O)c1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide?
The InChIKey is OTDKOLBJDLPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O2/c1-4-6-13-29(5-2)34(37)36(41)39-24-10-14-33(39)26-38(25-23-28-11-8-7-9-12-28)35(40)32-21-19-31(20-22-32)30-17-15-27(3)16-18-30/h7-9,11-12,15-22,29,33-34H,4-6,10,13-14,23-26,37H2,1-3H3.
What are the key properties of N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide?
N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide has a molecular weight of 553.79 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-amino-3-ethylheptanoyl)pyrrolidin-2-yl]methyl]-4-(4-methylphenyl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 143916483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).