[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

C30H35N3O6S — CID 23836972

About [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate

[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (PubChem CID 23836972) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• PubChem CID: 23836972
• Molecular Formula: C30H35N3O6S
• Molecular Weight: 565.69 g/mol
• Exact Mass: 565.22
• IUPAC Name: [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
• SMILES: CO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(OCCO)cc1
• InChI: InChI=1S/C30H35N3O6S/c1-37-27(9-5-6-10-28(35)33-26-8-4-3-7-25(26)31)29(21-11-15-23(16-12-21)38-20-19-34)39-30(36)32-22-13-17-24(40-2)18-14-22/h3-4,6-8,10-18,27,29,34H,5,9,19-20,31H2,1-2H3,(H,32,36)(H,33,35)/b10-6+/t27-,29-/m0/s1
• InChIKey: MWBYANUXLBXRFP-BNJZCIJWSA-N
• XLogP: 5.64
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.69
LogP ≤ 5	5.64
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)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The IUPAC name of [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate (CID 23836972) is [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate.

What is the SMILES notation for [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The canonical SMILES for [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is CO[C@@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(SC)cc1)c1ccc(OCCO)cc1.

What is the InChIKey of [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

The InChIKey is MWBYANUXLBXRFP-BNJZCIJWSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-37-27(9-5-6-10-28(35)33-26-8-4-3-7-25(26)31)29(21-11-15-23(16-12-21)38-20-19-34)39-30(36)32-22-13-17-24(40-2)18-14-22/h3-4,6-8,10-18,27,29,34H,5,9,19-20,31H2,1-2H3,(H,32,36)(H,33,35)/b10-6+/t27-,29-/m0/s1.

What are the key properties of [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate?

[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 565.69 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 23836972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).