methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate

C27H28N4O7S — CID 163799932

About methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate

methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate (PubChem CID 163799932) has the molecular formula C27H28N4O7S and a molecular weight of 552.61 g/mol. Its IUPAC name is methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate
• PubChem CID: 163799932
• Molecular Formula: C27H28N4O7S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.17
• IUPAC Name: methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc([C@H]2NC(O)N([C@H](C(=O)Nc3nc(C(C)=O)cs3)[C@@H](C)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C27H28N4O7S/c1-15(17-7-5-4-6-8-17)23(24(34)30-26-28-20(14-39-26)16(2)32)31-25(35)22(29-27(31)36)18-9-11-19(12-10-18)38-13-21(33)37-3/h4-12,14-15,22-23,27,29,36H,13H2,1-3H3,(H,28,30,34)/t15-,22+,23-,27?/m0/s1
• InChIKey: NEBVJBNWZNVMFY-JWXGBKJPSA-N
• XLogP: 2.46
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate (CID 163799932) is methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate is COC(=O)COc1ccc([C@H]2NC(O)N([C@H](C(=O)Nc3nc(C(C)=O)cs3)[C@@H](C)c3ccccc3)C2=O)cc1.

What is the InChIKey of methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate?

The InChIKey is NEBVJBNWZNVMFY-JWXGBKJPSA-N. The full InChI is InChI=1S/C27H28N4O7S/c1-15(17-7-5-4-6-8-17)23(24(34)30-26-28-20(14-39-26)16(2)32)31-25(35)22(29-27(31)36)18-9-11-19(12-10-18)38-13-21(33)37-3/h4-12,14-15,22-23,27,29,36H,13H2,1-3H3,(H,28,30,34)/t15-,22+,23-,27?/m0/s1.

What are the key properties of methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate?

methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate has a molecular weight of 552.61 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4R)-1-[(2S,3S)-1-[(4-acetyl-1,3-thiazol-2-yl)amino]-1-oxo-3-phenylbutan-2-yl]-2-hydroxy-5-oxoimidazolidin-4-yl]phenoxy]acetate is sourced from PubChem (CID 163799932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).