(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide

C23H28N2O5 — CID 100906462

IUPAC(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@@H](C(=O)N[C@@H](CO)c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C23H28N2O5/c1-29-20-9-8-16(12-21(20)30-2)10-11-25-14-18(13-22(25)27)23(28)24-19(15-26)17-6-4-3-5-7-17/h3-9,12,18-19,26H,10-11,13-15H2,1-2H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyKZIZCCRAXAABFM-OALUTQOASA-N
MW412.49 g/mol
LogP1.94
Rot. Bonds9

About (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 100906462) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID100906462
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2C[C@@H](C(=O)N[C@@H](CO)c3ccccc3)CC2=O)cc1OC
InChIInChI=1S/C23H28N2O5/c1-29-20-9-8-16(12-21(20)30-2)10-11-25-14-18(13-22(25)27)23(28)24-19(15-26)17-6-4-3-5-7-17/h3-9,12,18-19,26H,10-11,13-15H2,1-2H3,(H,24,28)/t18-,19-/m0/s1
InChIKeyKZIZCCRAXAABFM-OALUTQOASA-N
XLogP1.94
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 99995137
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(dimethylamino)-2-phenylethyl]-5-oxopyrrolidine-3-carboxamide
CID 4787589
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
N-[(2S)-1-aminopropan-2-yl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 120505511
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-(2-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 112762366
(3R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[(1S)-1-pyridin-4-ylethyl]pyrrolidine-3-carboxamide
CID 41041331
N-(1-amino-4-methylpentan-2-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 119588084
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 55518785

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide (CID 100906462) is (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2C[C@@H](C(=O)N[C@@H](CO)c3ccccc3)CC2=O)cc1OC.
What is the InChIKey of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KZIZCCRAXAABFM-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N2O5/c1-29-20-9-8-16(12-21(20)30-2)10-11-25-14-18(13-22(25)27)23(28)24-19(15-26)17-6-4-3-5-7-17/h3-9,12,18-19,26H,10-11,13-15H2,1-2H3,(H,24,28)/t18-,19-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 1.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 100906462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).