methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

C32H35N3O8 — CID 4174531

About methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4174531) has the molecular formula C32H35N3O8 and a molecular weight of 589.65 g/mol. Its IUPAC name is methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 4174531
• Molecular Formula: C32H35N3O8
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.24
• IUPAC Name: methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)OC(OCCOCCO)C2)cc1
• InChI: InChI=1S/C32H35N3O8/c1-40-32(39)24-12-10-22(11-13-24)25-18-28(43-29(19-25)42-17-16-41-15-14-36)31(38)34-20-21-6-8-23(9-7-21)30(37)35-27-5-3-2-4-26(27)33/h2-13,18,25,29,36H,14-17,19-20,33H2,1H3,(H,34,38)(H,35,37)
• InChIKey: QZRDNFRNLXUIFV-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 158.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4174531) is methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc(C2C=C(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)OC(OCCOCCO)C2)cc1.

What is the InChIKey of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is QZRDNFRNLXUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O8/c1-40-32(39)24-12-10-22(11-13-24)25-18-28(43-29(19-25)42-17-16-41-15-14-36)31(38)34-20-21-6-8-23(9-7-21)30(37)35-27-5-3-2-4-26(27)33/h2-13,18,25,29,36H,14-17,19-20,33H2,1H3,(H,34,38)(H,35,37).

What are the key properties of methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 589.65 g/mol, XLogP of 3.36, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[[4-[(2-aminophenyl)carbamoyl]phenyl]methylcarbamoyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4174531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).