(2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

C27H30N4O5S2 — CID 90740699

About (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide

(2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (PubChem CID 90740699) has the molecular formula C27H30N4O5S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• PubChem CID: 90740699
• Molecular Formula: C27H30N4O5S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.17
• IUPAC Name: (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide
• SMILES: CCSc1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCCOC)cc3)[nH]c2=O)n1
• InChI: InChI=1S/C27H30N4O5S2/c1-4-37-21-16-38-26(28-21)30-24(32)23(17(2)18-8-6-5-7-9-18)31-25(33)22(29-27(31)34)19-10-12-20(13-11-19)36-15-14-35-3/h5-13,16-17,23,33H,4,14-15H2,1-3H3,(H,29,34)(H,28,30,32)/t17-,23-/m0/s1
• InChIKey: FRDCHOMFWYDVOJ-SBUREZEXSA-N
• XLogP: 5.13
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The IUPAC name of (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide (CID 90740699) is (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide.

What is the SMILES notation for (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The canonical SMILES for (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is CCSc1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)n2c(O)c(-c3ccc(OCCOC)cc3)[nH]c2=O)n1.

What is the InChIKey of (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

The InChIKey is FRDCHOMFWYDVOJ-SBUREZEXSA-N. The full InChI is InChI=1S/C27H30N4O5S2/c1-4-37-21-16-38-26(28-21)30-24(32)23(17(2)18-8-6-5-7-9-18)31-25(33)22(29-27(31)34)19-10-12-20(13-11-19)36-15-14-35-3/h5-13,16-17,23,33H,4,14-15H2,1-3H3,(H,29,34)(H,28,30,32)/t17-,23-/m0/s1.

What are the key properties of (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide?

(2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide has a molecular weight of 554.69 g/mol, XLogP of 5.13, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-(4-ethylsulfanyl-1,3-thiazol-2-yl)-2-[4-hydroxy-5-[4-(2-methoxyethoxy)phenyl]-2-oxo-1H-imidazol-3-yl]-3-phenylbutanamide is sourced from PubChem (CID 90740699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).