(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid

C28H27F3N4O7S — CID 160550436

About (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid

(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 160550436) has the molecular formula C28H27F3N4O7S and a molecular weight of 620.61 g/mol. Its IUPAC name is (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 160550436
• Molecular Formula: C28H27F3N4O7S
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.16
• IUPAC Name: (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid
• SMILES: CCOc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3nc(C(C)=O)cs3)[C@@H](C)c3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N4O5S.C2HF3O2/c1-4-35-19-12-10-18(11-13-19)21-24(33)30(26(34)28-21)22(15(2)17-8-6-5-7-9-17)23(32)29-25-27-20(14-36-25)16(3)31;3-2(4,5)1(6)7/h5-15,21-22H,4H2,1-3H3,(H,28,34)(H,27,29,32);(H,6,7)/t15-,21+,22-;/m0./s1
• InChIKey: QXZLCHXYDBNFAZ-WUARMDOMSA-N
• XLogP: 4.78
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid (CID 160550436) is (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid is CCOc1ccc([C@H]2NC(=O)N([C@H](C(=O)Nc3nc(C(C)=O)cs3)[C@@H](C)c3ccccc3)C2=O)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QXZLCHXYDBNFAZ-WUARMDOMSA-N. The full InChI is InChI=1S/C26H26N4O5S.C2HF3O2/c1-4-35-19-12-10-18(11-13-19)21-24(33)30(26(34)28-21)22(15(2)17-8-6-5-7-9-17)23(32)29-25-27-20(14-36-25)16(3)31;3-2(4,5)1(6)7/h5-15,21-22H,4H2,1-3H3,(H,28,34)(H,27,29,32);(H,6,7)/t15-,21+,22-;/m0./s1.

What are the key properties of (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid?

(2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 620.61 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4R)-4-(4-ethoxyphenyl)-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160550436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).