[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

C29H30N4O5 — CID 23892838

About [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate

[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23892838) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23892838
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
• SMILES: CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO
• InChI: InChI=1S/C29H30N4O5/c1-29(2,16-15-26(35)33-24-9-5-4-8-23(24)31)27(22-7-3-6-10-25(22)37-18-17-34)38-28(36)32-21-13-11-20(19-30)12-14-21/h3-16,27,34H,17-18,31H2,1-2H3,(H,32,36)(H,33,35)/b16-15+/t27-/m0/s1
• InChIKey: SJSHGTABVFJRNB-VHRAYMLOSA-N
• XLogP: 5.02
• TPSA: 146.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23892838) is [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

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

The canonical SMILES for [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is CC(C)(/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccccc1OCCO.

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

The InChIKey is SJSHGTABVFJRNB-VHRAYMLOSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-29(2,16-15-26(35)33-24-9-5-4-8-23(24)31)27(22-7-3-6-10-25(22)37-18-17-34)38-28(36)32-21-13-11-20(19-30)12-14-21/h3-16,27,34H,17-18,31H2,1-2H3,(H,32,36)(H,33,35)/b16-15+/t27-/m0/s1.

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

[(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 514.58 g/mol, XLogP of 5.02, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23892838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).