N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

C23H34N4O7S2 — CID 20764327

About N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide

N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (PubChem CID 20764327) has the molecular formula C23H34N4O7S2 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• PubChem CID: 20764327
• Molecular Formula: C23H34N4O7S2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.19
• IUPAC Name: N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide
• SMILES: COCCOC(C(=O)NCC(C)C)C(O)C(Cc1ccccc1)NC(=O)c1csc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C23H34N4O7S2/c1-15(2)13-24-22(30)20(34-11-10-33-3)19(28)17(12-16-8-6-5-7-9-16)25-21(29)18-14-35-23(26-18)27-36(4,31)32/h5-9,14-15,17,19-20,28H,10-13H2,1-4H3,(H,24,30)(H,25,29)(H,26,27)
• InChIKey: GEPOSANZCUHMNQ-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 155.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
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 N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide (CID 20764327) is N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is COCCOC(C(=O)NCC(C)C)C(O)C(Cc1ccccc1)NC(=O)c1csc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

The InChIKey is GEPOSANZCUHMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7S2/c1-15(2)13-24-22(30)20(34-11-10-33-3)19(28)17(12-16-8-6-5-7-9-16)25-21(29)18-14-35-23(26-18)27-36(4,31)32/h5-9,14-15,17,19-20,28H,10-13H2,1-4H3,(H,24,30)(H,25,29)(H,26,27).

What are the key properties of N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide?

N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 1.02, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-4-(2-methoxyethoxy)-5-(2-methylpropylamino)-5-oxo-1-phenylpentan-2-yl]-2-(methanesulfonamido)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 20764327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).