(2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid

C31H34F3N5O7S — CID 11714506

About (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid

(2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 11714506) has the molecular formula C31H34F3N5O7S and a molecular weight of 677.70 g/mol. Its IUPAC name is (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11714506
• Molecular Formula: C31H34F3N5O7S
• Molecular Weight: 677.70 g/mol
• Exact Mass: 677.21
• IUPAC Name: (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid
• SMILES: CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCN(C)C)cc3)C2=O)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N5O5S.C2HF3O2/c1-5-23(35)22-17-40-28(30-22)32-26(36)25(18(2)19-9-7-6-8-10-19)34-27(37)24(31-29(34)38)20-11-13-21(14-12-20)39-16-15-33(3)4;3-2(4,5)1(6)7/h6-14,17-18,24-25H,5,15-16H2,1-4H3,(H,31,38)(H,30,32,36);(H,6,7)/t18-,24+,25-;/m0./s1
• InChIKey: PWUNZGRNHPEAFD-WMGCFVRSSA-N
• XLogP: 4.71
• TPSA: 158.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid (CID 11714506) is (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid is CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCN(C)C)cc3)C2=O)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid?

The InChIKey is PWUNZGRNHPEAFD-WMGCFVRSSA-N. The full InChI is InChI=1S/C29H33N5O5S.C2HF3O2/c1-5-23(35)22-17-40-28(30-22)32-26(36)25(18(2)19-9-7-6-8-10-19)34-27(37)24(31-29(34)38)20-11-13-21(14-12-20)39-16-15-33(3)4;3-2(4,5)1(6)7/h6-14,17-18,24-25H,5,15-16H2,1-4H3,(H,31,38)(H,30,32,36);(H,6,7)/t18-,24+,25-;/m0./s1.

What are the key properties of (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid?

(2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 677.70 g/mol, XLogP of 4.71, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[(4R)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11714506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).