(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

C29H37N3O4S — CID 140500393

About (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

(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 (PubChem CID 140500393) has the molecular formula C29H37N3O4S and a molecular weight of 523.70 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 140500393
• Molecular Formula: C29H37N3O4S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.25
• IUPAC Name: (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
• SMILES: CCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2ccc(C)cc2C)s1
• InChI: InChI=1S/C29H37N3O4S/c1-7-10-22(31-27(35)25(33)29(4,5)6)26(34)32-28-30-16-24(37-28)21-12-9-8-11-20(21)17-36-23-14-13-18(2)15-19(23)3/h8-9,11-16,22,25,33H,7,10,17H2,1-6H3,(H,31,35)(H,30,32,34)/t22?,25-/m1/s1
• InChIKey: CPHMVBCNWQNYFR-NRWPOFLRSA-N
• XLogP: 5.64
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCC(NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2ccc(C)cc2C)s1.

What is the InChIKey of (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?

The InChIKey is CPHMVBCNWQNYFR-NRWPOFLRSA-N. The full InChI is InChI=1S/C29H37N3O4S/c1-7-10-22(31-27(35)25(33)29(4,5)6)26(34)32-28-30-16-24(37-28)21-12-9-8-11-20(21)17-36-23-14-13-18(2)15-19(23)3/h8-9,11-16,22,25,33H,7,10,17H2,1-6H3,(H,31,35)(H,30,32,34)/t22?,25-/m1/s1.

What are the key properties of (2S)-N-[1-[[5-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide?

(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 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-[(2,4-dimethylphenoxy)methyl]phenyl]-1,3-thiazol-2-yl]amino]-1-oxopentan-2-yl]-2-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 140500393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).