(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide

C23H25N5O2 — CID 71964724

IUPAC(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C23H25N5O2/c1-16(2)11-21(28-13-18-5-3-4-6-20(18)23(28)30)22(29)26-19-9-7-17(8-10-19)12-27-15-24-14-25-27/h3-10,14-16,21H,11-13H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyYHUDUZQSSSVXOS-NRFANRHFSA-N
MW403.49 g/mol
LogP3.34
Rot. Bonds7

About (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide

(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide (PubChem CID 71964724) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
PubChem CID71964724
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide
SMILESCC(C)C[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C23H25N5O2/c1-16(2)11-21(28-13-18-5-3-4-6-20(18)23(28)30)22(29)26-19-9-7-17(8-10-19)12-27-15-24-14-25-27/h3-10,14-16,21H,11-13H2,1-2H3,(H,26,29)/t21-/m0/s1
InChIKeyYHUDUZQSSSVXOS-NRFANRHFSA-N
XLogP3.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide?
The IUPAC name of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide (CID 71964724) is (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide.
What is the SMILES notation for (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide?
The canonical SMILES for (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide is CC(C)C[C@@H](C(=O)Nc1ccc(Cn2cncn2)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide?
The InChIKey is YHUDUZQSSSVXOS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-16(2)11-21(28-13-18-5-3-4-6-20(18)23(28)30)22(29)26-19-9-7-17(8-10-19)12-27-15-24-14-25-27/h3-10,14-16,21H,11-13H2,1-2H3,(H,26,29)/t21-/m0/s1.
What are the key properties of (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide?
(2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide has a molecular weight of 403.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide is sourced from PubChem (CID 71964724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).