(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

C27H31Cl2N3O4S — CID 87219091

About (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

(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 (PubChem CID 87219091) has the molecular formula C27H31Cl2N3O4S and a molecular weight of 564.54 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 87219091
• Molecular Formula: C27H31Cl2N3O4S
• Molecular Weight: 564.54 g/mol
• Exact Mass: 563.14
• IUPAC Name: (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
• SMILES: CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2cccc(Cl)c2Cl)s1
• InChI: InChI=1S/C27H31Cl2N3O4S/c1-5-9-19(31-25(35)23(33)27(2,3)4)24(34)32-26-30-14-21(37-26)17-11-7-6-10-16(17)15-36-20-13-8-12-18(28)22(20)29/h6-8,10-14,19,23,33H,5,9,15H2,1-4H3,(H,31,35)(H,30,32,34)/t19-,23+/m0/s1
• InChIKey: YZUSBAPMAHVXJO-WMZHIEFXSA-N
• XLogP: 6.33
• 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	564.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCC[C@H](NC(=O)[C@@H](O)C(C)(C)C)C(=O)Nc1ncc(-c2ccccc2COc2cccc(Cl)c2Cl)s1.

What is the InChIKey of (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?

The InChIKey is YZUSBAPMAHVXJO-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H31Cl2N3O4S/c1-5-9-19(31-25(35)23(33)27(2,3)4)24(34)32-26-30-14-21(37-26)17-11-7-6-10-16(17)15-36-20-13-8-12-18(28)22(20)29/h6-8,10-14,19,23,33H,5,9,15H2,1-4H3,(H,31,35)(H,30,32,34)/t19-,23+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 564.54 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 87219091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).