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

C30H32N4O6 — CID 23808140

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

[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23808140) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• PubChem CID: 23808140
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
• SMILES: CO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1
• InChI: InChI=1S/C30H32N4O6/c1-38-27(11-4-5-12-28(36)34-26-10-3-2-9-25(26)32)29(22-7-6-8-24(19-22)39-18-17-35)40-30(37)33-23-15-13-21(20-31)14-16-23/h2-3,5-10,12-16,19,27,29,35H,4,11,17-18,32H2,1H3,(H,33,37)(H,34,36)/b12-5+/t27-,29-/m1/s1
• InChIKey: HSHQLONBFBFINH-NBBASUMPSA-N
• XLogP: 4.79
• TPSA: 155.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.79
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,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate?

The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate (CID 23808140) is [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is CO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C#N)cc1)c1cccc(OCCO)c1.

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

The InChIKey is HSHQLONBFBFINH-NBBASUMPSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-38-27(11-4-5-12-28(36)34-26-10-3-2-9-25(26)32)29(22-7-6-8-24(19-22)39-18-17-35)40-30(37)33-23-15-13-21(20-31)14-16-23/h2-3,5-10,12-16,19,27,29,35H,4,11,17-18,32H2,1H3,(H,33,37)(H,34,36)/b12-5+/t27-,29-/m1/s1.

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

[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 544.61 g/mol, XLogP of 4.79, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23808140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).