[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C27H28N2O7S — CID 23948907

About [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23948907) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23948907
• Molecular Formula: C27H28N2O7S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.16
• IUPAC Name: [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CSc1ccc(NC(=O)O[C@H](c2ccc(OCCO)cc2)[C@@H](/C=C/C(=O)NO)Oc2ccccc2)cc1
• InChI: InChI=1S/C27H28N2O7S/c1-37-23-13-9-20(10-14-23)28-27(32)36-26(19-7-11-21(12-8-19)34-18-17-30)24(15-16-25(31)29-33)35-22-5-3-2-4-6-22/h2-16,24,26,30,33H,17-18H2,1H3,(H,28,32)(H,29,31)/b16-15+/t24-,26-/m1/s1
• InChIKey: DPKMXSFYRNYQCL-LZLHQAPRSA-N
• XLogP: 4.58
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23948907) is [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CSc1ccc(NC(=O)O[C@H](c2ccc(OCCO)cc2)[C@@H](/C=C/C(=O)NO)Oc2ccccc2)cc1.

What is the InChIKey of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The InChIKey is DPKMXSFYRNYQCL-LZLHQAPRSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-37-23-13-9-20(10-14-23)28-27(32)36-26(19-7-11-21(12-8-19)34-18-17-30)24(15-16-25(31)29-33)35-22-5-3-2-4-6-22/h2-16,24,26,30,33H,17-18H2,1H3,(H,28,32)(H,29,31)/b16-15+/t24-,26-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

[(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 524.60 g/mol, XLogP of 4.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23948907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).