(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide

C29H37N3O4S — CID 140500429

IUPAC(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2c(C)cccc2C)s1
InChIInChI=1S/C29H37N3O4S/c1-7-11-22(31-27(35)25(33)29(4,5)6)26(34)32-28-30-16-23(37-28)21-15-9-8-14-20(21)17-36-24-18(2)12-10-13-19(24)3/h8-10,12-16,22,25,33H,7,11,17H2,1-6H3,(H,31,35)(H,30,32,34)/t22?,25-/m1/s1
InChIKeyKGPYOXVHDCLAJG-NRWPOFLRSA-N
MW523.70 g/mol
LogP5.64
Rot. Bonds10

About (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide

(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide (PubChem CID 140500429) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
PubChem CID140500429
Molecular FormulaC29H37N3O4S
Molecular Weight523.70 g/mol
Exact Mass523.25
IUPAC Name(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
SMILESCCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2c(C)cccc2C)s1
InChIInChI=1S/C29H37N3O4S/c1-7-11-22(31-27(35)25(33)29(4,5)6)26(34)32-28-30-16-23(37-28)21-15-9-8-14-20(21)17-36-24-18(2)12-10-13-19(24)3/h8-10,12-16,22,25,33H,7,11,17H2,1-6H3,(H,31,35)(H,30,32,34)/t22?,25-/m1/s1
InChIKeyKGPYOXVHDCLAJG-NRWPOFLRSA-N
XLogP5.64
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-N-[1-[[5-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500393
(2S)-N-[(2S)-1-[[5-[2-[(2,3-dichlorophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 87219091
(2S)-N-[1-[[5-[2-[(3-cyanophenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500410
(2S)-N-[1-[[5-[2-[(3,4-dimethoxyphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide
CID 140500394
(2R)-3-ethyl-2-hydroxy-N-[1-oxo-1-[[5-[2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]amino]pentan-2-yl]pentanamide
CID 91463263
(2S)-3-ethyl-2-hydroxy-N-[1-oxo-1-[[5-[2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]amino]pentan-2-yl]pentanamide
CID 91406685
(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-N-[5-[4-methyl-2-(phenoxymethyl)phenyl]-1,3-thiazol-2-yl]pentanamide
CID 87219281
2-hydroxy-N-[1-[[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-3,3-dimethylbutanamide
CID 91380505
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)pentanamide
CID 72649627
2-[(2-hydroxy-2-phenylacetyl)amino]-N-(5-propan-2-yl-1,3-thiazol-2-yl)pentanamide
CID 72649631
(2S)-N-[5-[2-(cyclohexyloxymethyl)phenyl]-1,3-thiazol-2-yl]-2-[[2-(3,5-difluorophenyl)-2-oxoacetyl]amino]pentanamide
CID 87747397
2-[(2-hydroxy-3-methylbutanoyl)amino]-N-[5-(6-methoxy-6-methylheptan-2-yl)-1,3-thiazol-2-yl]pentanamide
CID 91171534

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide (CID 140500429) is (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide is CCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2c(C)cccc2C)s1.
What is the InChIKey of (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?
The InChIKey is KGPYOXVHDCLAJG-NRWPOFLRSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-7-11-22(31-27(35)25(33)29(4,5)6)26(34)32-28-30-16-23(37-28)21-15-9-8-14-20(21)17-36-24-18(2)12-10-13-19(24)3/h8-10,12-16,22,25,33H,7,11,17H2,1-6H3,(H,31,35)(H,30,32,34)/t22?,25-/m1/s1.
What are the key properties of (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?
(2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide has a molecular weight of 523.70 g/mol, XLogP of 5.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[[5-[2-[(2,6-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 140500429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).