[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

C29H33N3O6S — CID 23920905

About [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23920905) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23920905
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CCO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccccc1OCCO
• InChI: InChI=1S/C29H33N3O6S/c1-3-36-26(16-17-27(34)32-24-10-6-5-9-23(24)30)28(22-8-4-7-11-25(22)37-19-18-33)38-29(35)31-20-12-14-21(39-2)15-13-20/h4-17,26,28,33H,3,18-19,30H2,1-2H3,(H,31,35)(H,32,34)/b17-16+/t26-,28-/m0/s1
• InChIKey: WVIYFFOTAHKOKA-ZUSZHNCHSA-N
• XLogP: 5.25
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23920905) is [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is CCO[C@@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccccc1OCCO.

What is the InChIKey of [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

The InChIKey is WVIYFFOTAHKOKA-ZUSZHNCHSA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-3-36-26(16-17-27(34)32-24-10-6-5-9-23(24)30)28(22-8-4-7-11-25(22)37-19-18-33)38-29(35)31-20-12-14-21(39-2)15-13-20/h4-17,26,28,33H,3,18-19,30H2,1-2H3,(H,31,35)(H,32,34)/b17-16+/t26-,28-/m0/s1.

What are the key properties of [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate?

[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 551.67 g/mol, XLogP of 5.25, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23920905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).