1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C28H29N3O3 — CID 55900417

IUPAC1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)C3CC(=O)N(c4cccc(C)c4C)C3)c2)cc1
InChIInChI=1S/C28H29N3O3/c1-18-10-12-22(13-11-18)28(34)30-24-8-5-7-21(14-24)16-29-27(33)23-15-26(32)31(17-23)25-9-4-6-19(2)20(25)3/h4-14,23H,15-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyUQHMYMQQRFQWIY-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.53
Rot. Bonds6

About 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55900417) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55900417
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)C3CC(=O)N(c4cccc(C)c4C)C3)c2)cc1
InChIInChI=1S/C28H29N3O3/c1-18-10-12-22(13-11-18)28(34)30-24-8-5-7-21(14-24)16-29-27(33)23-15-26(32)31(17-23)25-9-4-6-19(2)20(25)3/h4-14,23H,15-17H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyUQHMYMQQRFQWIY-UHFFFAOYSA-N
XLogP4.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylphenyl)-N-[4-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 51147058
(3S)-1-(4-methylphenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 33278455
1-(2,3-dimethylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46585095
N-[3-[[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903087
2-[[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 119137112
(3R)-N-(4-acetylphenyl)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8712792
(3R)-1-(2,3-dimethylphenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 52792137
(3R)-1-(3-acetamidophenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727160
1-(2,3-dichlorophenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191341
3-[[[1-(4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745437
1-(2-cyanophenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113191727
(3S)-N-[4-(diethylcarbamoyl)phenyl]-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8503756

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 55900417) is 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)C3CC(=O)N(c4cccc(C)c4C)C3)c2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UQHMYMQQRFQWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-10-12-22(13-11-18)28(34)30-24-8-5-7-21(14-24)16-29-27(33)23-15-26(32)31(17-23)25-9-4-6-19(2)20(25)3/h4-14,23H,15-17H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55900417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).