N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide

C27H33N3O4 — CID 45172145

IUPACN-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
SMILESCOc1cccc(CC2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c1
InChIInChI=1S/C27H33N3O4/c1-34-23-9-5-8-21(16-23)17-27(14-12-25(32)29-27)15-13-26(33)30(18-20-6-3-2-4-7-20)19-22-10-11-24(31)28-22/h2-9,16,22H,10-15,17-19H2,1H3,(H,28,31)(H,29,32)/t22-,27?/m0/s1
InChIKeyBXQAUHBFKUCTFC-YMQLSTQVSA-N
MW463.58 g/mol
LogP2.97
Rot. Bonds10

About N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide

N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide (PubChem CID 45172145) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
PubChem CID45172145
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
SMILESCOc1cccc(CC2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c1
InChIInChI=1S/C27H33N3O4/c1-34-23-9-5-8-21(16-23)17-27(14-12-25(32)29-27)15-13-26(33)30(18-20-6-3-2-4-7-20)19-22-10-11-24(31)28-22/h2-9,16,22H,10-15,17-19H2,1H3,(H,28,31)(H,29,32)/t22-,27?/m0/s1
InChIKeyBXQAUHBFKUCTFC-YMQLSTQVSA-N
XLogP2.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 42541591
N-(3,3-diphenylpropyl)-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42424462
(5R)-5-[3-[(1R,5R)-6-azabicyclo[3.2.1]octan-6-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 98336017
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42321392
3-[(2R)-2-benzyl-5-oxopyrrolidin-2-yl]-N-[(2R)-2-hydroxy-3-(3-methoxyphenoxy)propyl]propanamide
CID 125156631
5-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 45220106
3-[(2R)-2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2-methoxyethyl)-N-propan-2-ylpropanamide
CID 42448824
N-[(4-ethylphenyl)methyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 42163266
4-[3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 45182854
3-[2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(furan-2-ylmethyl)-N-prop-2-ynylpropanamide
CID 45227113
3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(3R)-oxolan-3-yl]propanamide
CID 42451130
N-(2,3-dihydro-1H-inden-2-yl)-3-[(2S)-2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42238379

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide (CID 45172145) is N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide is COc1cccc(CC2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)c1.
What is the InChIKey of N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
The InChIKey is BXQAUHBFKUCTFC-YMQLSTQVSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-34-23-9-5-8-21(16-23)17-27(14-12-25(32)29-27)15-13-26(33)30(18-20-6-3-2-4-7-20)19-22-10-11-24(31)28-22/h2-9,16,22H,10-15,17-19H2,1H3,(H,28,31)(H,29,32)/t22-,27?/m0/s1.
What are the key properties of N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide has a molecular weight of 463.58 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 45172145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).