[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

C35H29N3O7 — CID 23892424

About [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23892424) has the molecular formula C35H29N3O7 and a molecular weight of 603.63 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

• Compound Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• PubChem CID: 23892424
• Molecular Formula: C35H29N3O7
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.20
• IUPAC Name: [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
• SMILES: Nc1ccccc1NC(=O)/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12
• InChI: InChI=1S/C35H29N3O7/c36-27-12-6-7-13-28(27)38-33(40)19-18-31(44-23-8-2-1-3-9-23)34(26-15-16-29(39)25-11-5-4-10-24(25)26)45-35(41)37-22-14-17-30-32(20-22)43-21-42-30/h1-20,31,34,39H,21,36H2,(H,37,41)(H,38,40)/b19-18+/t31-,34-/m1/s1
• InChIKey: COIBNEJCTDSEAN-JLSPYTHDSA-N
• XLogP: 6.79
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	6.79
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)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate?

The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23892424) is [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

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

The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is Nc1ccccc1NC(=O)/C=C/[C@@H](Oc1ccccc1)[C@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccc(O)c2ccccc12.

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

The InChIKey is COIBNEJCTDSEAN-JLSPYTHDSA-N. The full InChI is InChI=1S/C35H29N3O7/c36-27-12-6-7-13-28(27)38-33(40)19-18-31(44-23-8-2-1-3-9-23)34(26-15-16-29(39)25-11-5-4-10-24(25)26)45-35(41)37-22-14-17-30-32(20-22)43-21-42-30/h1-20,31,34,39H,21,36H2,(H,37,41)(H,38,40)/b19-18+/t31-,34-/m1/s1.

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

[(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 603.63 g/mol, XLogP of 6.79, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1R,2R)-5-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-5-oxo-2-phenoxypent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23892424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).