[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

C29H30N4O5 — CID 23836771

About [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate

[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23836771) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23836771
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• SMILES: N#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cccc(OCCO)c2)cc1
• InChI: InChI=1S/C29H30N4O5/c30-20-21-13-15-23(16-14-21)32-29(36)38-27(22-7-6-8-24(19-22)37-18-17-34)11-2-1-3-12-28(35)33-26-10-5-4-9-25(26)31/h3-10,12-16,19,27,34H,1-2,11,17-18,31H2,(H,32,36)(H,33,35)/b12-3+/t27-/m0/s1
• InChIKey: JIIJMPQVMUICBF-OFUGTEJWSA-N
• XLogP: 5.17
• TPSA: 146.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23836771) is [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

What is the SMILES notation for [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The canonical SMILES for [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is N#Cc1ccc(NC(=O)O[C@@H](CCC/C=C/C(=O)Nc2ccccc2N)c2cccc(OCCO)c2)cc1.

What is the InChIKey of [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The InChIKey is JIIJMPQVMUICBF-OFUGTEJWSA-N. The full InChI is InChI=1S/C29H30N4O5/c30-20-21-13-15-23(16-14-21)32-29(36)38-27(22-7-6-8-24(19-22)37-18-17-34)11-2-1-3-12-28(35)33-26-10-5-4-9-25(26)31/h3-10,12-16,19,27,34H,1-2,11,17-18,31H2,(H,32,36)(H,33,35)/b12-3+/t27-/m0/s1.

What are the key properties of [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 514.58 g/mol, XLogP of 5.17, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23836771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).