(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide

C24H23N3O3 — CID 2434239

IUPAC(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide
SMILESCc1ccc(NC(=O)C[C@H](C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc1C
InChIInChI=1S/C24H23N3O3/c1-16-10-11-19(13-17(16)2)26-22(28)14-21(23(29)18-7-4-3-5-8-18)24(30)27-20-9-6-12-25-15-20/h3-13,15,21H,14H2,1-2H3,(H,26,28)(H,27,30)/t21-/m0/s1
InChIKeyZMEQTVFLEZRMHH-NRFANRHFSA-N
MW401.47 g/mol
LogP4.16
Rot. Bonds7

About (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide

(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide (PubChem CID 2434239) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide.

Molecular Properties

Compound Name(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide
PubChem CID2434239
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide
SMILESCc1ccc(NC(=O)C[C@H](C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc1C
InChIInChI=1S/C24H23N3O3/c1-16-10-11-19(13-17(16)2)26-22(28)14-21(23(29)18-7-4-3-5-8-18)24(30)27-20-9-6-12-25-15-20/h3-13,15,21H,14H2,1-2H3,(H,26,28)(H,27,30)/t21-/m0/s1
InChIKeyZMEQTVFLEZRMHH-NRFANRHFSA-N
XLogP4.16
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide?
The IUPAC name of (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide (CID 2434239) is (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide.
What is the SMILES notation for (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide?
The canonical SMILES for (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide is Cc1ccc(NC(=O)C[C@H](C(=O)Nc2cccnc2)C(=O)c2ccccc2)cc1C.
What is the InChIKey of (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide?
The InChIKey is ZMEQTVFLEZRMHH-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-16-10-11-19(13-17(16)2)26-22(28)14-21(23(29)18-7-4-3-5-8-18)24(30)27-20-9-6-12-25-15-20/h3-13,15,21H,14H2,1-2H3,(H,26,28)(H,27,30)/t21-/m0/s1.
What are the key properties of (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide?
(2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide has a molecular weight of 401.47 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzoyl-N'-(3,4-dimethylphenyl)-N-pyridin-3-ylbutanediamide is sourced from PubChem (CID 2434239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).