[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

C29H26BrN3O5 — CID 23920490

About [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (PubChem CID 23920490) has the molecular formula C29H26BrN3O5 and a molecular weight of 576.45 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• PubChem CID: 23920490
• Molecular Formula: C29H26BrN3O5
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.11
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
• SMILES: CO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12
• InChI: InChI=1S/C29H26BrN3O5/c1-37-26(16-17-27(35)33-24-9-5-4-8-23(24)31)28(38-29(36)32-19-12-10-18(30)11-13-19)22-14-15-25(34)21-7-3-2-6-20(21)22/h2-17,26,28,34H,31H2,1H3,(H,32,36)(H,33,35)/b17-16+/t26-,28-/m1/s1
• InChIKey: ZRTMJSWPYSXIMV-AMCUBREUSA-N
• XLogP: 6.39
• TPSA: 122.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate (CID 23920490) is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate.

What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is CO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(Br)cc1)c1ccc(O)c2ccccc12.

What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

The InChIKey is ZRTMJSWPYSXIMV-AMCUBREUSA-N. The full InChI is InChI=1S/C29H26BrN3O5/c1-37-26(16-17-27(35)33-24-9-5-4-8-23(24)31)28(38-29(36)32-19-12-10-18(30)11-13-19)22-14-15-25(34)21-7-3-2-6-20(21)22/h2-17,26,28,34H,31H2,1H3,(H,32,36)(H,33,35)/b17-16+/t26-,28-/m1/s1.

What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate?

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate has a molecular weight of 576.45 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate is sourced from PubChem (CID 23920490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).