(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide

C22H26N2O3 — CID 97038590

IUPAC(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)NCC[C@H](O)c3ccccc3)CC2=O)cc1C
InChIInChI=1S/C22H26N2O3/c1-15-8-9-19(12-16(15)2)24-14-18(13-21(24)26)22(27)23-11-10-20(25)17-6-4-3-5-7-17/h3-9,12,18,20,25H,10-11,13-14H2,1-2H3,(H,23,27)/t18-,20-/m0/s1
InChIKeyJNOTXOGLYNJXON-ICSRJNTNSA-N
MW366.46 g/mol
LogP2.90
Rot. Bonds6

About (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 97038590) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID97038590
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2C[C@@H](C(=O)NCC[C@H](O)c3ccccc3)CC2=O)cc1C
InChIInChI=1S/C22H26N2O3/c1-15-8-9-19(12-16(15)2)24-14-18(13-21(24)26)22(27)23-11-10-20(25)17-6-4-3-5-7-17/h3-9,12,18,20,25H,10-11,13-14H2,1-2H3,(H,23,27)/t18-,20-/m0/s1
InChIKeyJNOTXOGLYNJXON-ICSRJNTNSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(3,4-dimethylphenyl)-N-[(3R)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 97038592
N-(3-hydroxy-3-phenylpropyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90499575
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9392169
1-(3,4-dimethylphenyl)-N-(2-hydroxy-3-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 56765286
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
(3S)-1-(3,4-dimethylphenyl)-N-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-5-oxopyrrolidine-3-carboxamide
CID 97040678
N-(cyanomethyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17082306
(3S)-N-[3-(diethylamino)propyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9393210
1-(3,4-dimethylphenyl)-N-[2-hydroxy-3-(2-oxo-1-pyridinyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 90624944
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 9393495
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 9393411
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 848285

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide (CID 97038590) is (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2C[C@@H](C(=O)NCC[C@H](O)c3ccccc3)CC2=O)cc1C.
What is the InChIKey of (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JNOTXOGLYNJXON-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-15-8-9-19(12-16(15)2)24-14-18(13-21(24)26)22(27)23-11-10-20(25)17-6-4-3-5-7-17/h3-9,12,18,20,25H,10-11,13-14H2,1-2H3,(H,23,27)/t18-,20-/m0/s1.
What are the key properties of (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,4-dimethylphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 97038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).