(2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

C28H29N5O6S — CID 91374866

About (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide

(2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (PubChem CID 91374866) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• PubChem CID: 91374866
• Molecular Formula: C28H29N5O6S
• Molecular Weight: 563.64 g/mol
• Exact Mass: 563.18
• IUPAC Name: (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide
• SMILES: CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCC(=O)NC)cc3)[nH]c2=O)n1
• InChI: InChI=1S/C28H29N5O6S/c1-4-21(34)20-15-40-27(30-20)32-25(36)24(16(2)17-8-6-5-7-9-17)33-26(37)23(31-28(33)38)18-10-12-19(13-11-18)39-14-22(35)29-3/h5-13,15-16,24,37H,4,14H2,1-3H3,(H,29,35)(H,31,38)(H,30,32,36)/t16-,24-/m0/s1
• InChIKey: WNKJRLVULMISIY-FYSMJZIKSA-N
• XLogP: 3.71
• TPSA: 155.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.64
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The IUPAC name of (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide (CID 91374866) is (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide.

What is the SMILES notation for (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The canonical SMILES for (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCC(=O)NC)cc3)[nH]c2=O)n1.

What is the InChIKey of (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

The InChIKey is WNKJRLVULMISIY-FYSMJZIKSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-4-21(34)20-15-40-27(30-20)32-25(36)24(16(2)17-8-6-5-7-9-17)33-26(37)23(31-28(33)38)18-10-12-19(13-11-18)39-14-22(35)29-3/h5-13,15-16,24,37H,4,14H2,1-3H3,(H,29,35)(H,31,38)(H,30,32,36)/t16-,24-/m0/s1.

What are the key properties of (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide?

(2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 563.64 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[4-hydroxy-5-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenyl-N-(4-propanoyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 91374866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).