(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide

C28H30N2O3 — CID 92557558

IUPAC(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C[C@]2(C(N)=O)CCN(C(=O)Cc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-20-7-9-21(10-8-20)17-26(31)30-16-15-28(19-30,27(29)32)18-22-11-13-23(14-12-22)24-5-3-4-6-25(24)33-2/h3-14H,15-19H2,1-2H3,(H2,29,32)/t28-/m1/s1
InChIKeySTMSSHZYIYZUGY-MUUNZHRXSA-N
MW442.56 g/mol
LogP4.16
Rot. Bonds7

About (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide

(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide (PubChem CID 92557558) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide
PubChem CID92557558
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide
SMILESCOc1ccccc1-c1ccc(C[C@]2(C(N)=O)CCN(C(=O)Cc3ccc(C)cc3)C2)cc1
InChIInChI=1S/C28H30N2O3/c1-20-7-9-21(10-8-20)17-26(31)30-16-15-28(19-30,27(29)32)18-22-11-13-23(14-12-22)24-5-3-4-6-25(24)33-2/h3-14H,15-19H2,1-2H3,(H2,29,32)/t28-/m1/s1
InChIKeySTMSSHZYIYZUGY-MUUNZHRXSA-N
XLogP4.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-(2-methoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92601435
(3R)-1-[2-(4-methoxyphenyl)acetyl]-3-[(2-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92595440
1-(2-methoxyacetyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethylpyrrolidine-3-carboxamide
CID 110231473
(3S)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-propanoylpyrrolidine-3-carboxamide
CID 92584946
(3S)-1-[2-(4-ethoxyphenyl)acetyl]-3-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92593612
1-(2-methoxybenzoyl)-4-[(4-phenylphenyl)methyl]piperidine-4-carboxamide
CID 155982891
1-(2-methoxybenzoyl)-3-[[2-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110230966
(3S)-1-[(2-ethylpyrimidin-5-yl)methyl]-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 92589298
1-(cyclopropanecarbonyl)-N-ethyl-3-[[4-(2-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 110231502
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[(1R,2R)-2-methylcyclopropanecarbonyl]pyrrolidine-3-carboxamide
CID 124805911
(3S)-1-(cyclopropanecarbonyl)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92579727
3-[[4-(2-methoxyphenyl)phenyl]methyl]-N,N-dimethyl-1-[2-(1,2,4-triazol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110231482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide (CID 92557558) is (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide is COc1ccccc1-c1ccc(C[C@]2(C(N)=O)CCN(C(=O)Cc3ccc(C)cc3)C2)cc1.
What is the InChIKey of (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide?
The InChIKey is STMSSHZYIYZUGY-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-20-7-9-21(10-8-20)17-26(31)30-16-15-28(19-30,27(29)32)18-22-11-13-23(14-12-22)24-5-3-4-6-25(24)33-2/h3-14H,15-19H2,1-2H3,(H2,29,32)/t28-/m1/s1.
What are the key properties of (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide?
(3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide has a molecular weight of 442.56 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-1-[2-(4-methylphenyl)acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92557558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).