methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate

C35H40N2O5 — CID 69141737

About methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate

methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate (PubChem CID 69141737) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate
• PubChem CID: 69141737
• Molecular Formula: C35H40N2O5
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.29
• IUPAC Name: methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate
• SMILES: COC(=O)C(Cc1ccc(OCCNC(C(=O)C2CCCC2)C2CC2)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C35H40N2O5/c1-41-35(40)31(37-30-14-8-7-13-29(30)33(38)26-9-3-2-4-10-26)23-24-15-19-28(20-16-24)42-22-21-36-32(25-17-18-25)34(39)27-11-5-6-12-27/h2-4,7-10,13-16,19-20,25,27,31-32,36-37H,5-6,11-12,17-18,21-23H2,1H3
• InChIKey: ZBGBHCDFUIUOIQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate?

The IUPAC name of methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate (CID 69141737) is methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate?

The canonical SMILES for methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate is COC(=O)C(Cc1ccc(OCCNC(C(=O)C2CCCC2)C2CC2)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate?

The InChIKey is ZBGBHCDFUIUOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-41-35(40)31(37-30-14-8-7-13-29(30)33(38)26-9-3-2-4-10-26)23-24-15-19-28(20-16-24)42-22-21-36-32(25-17-18-25)34(39)27-11-5-6-12-27/h2-4,7-10,13-16,19-20,25,27,31-32,36-37H,5-6,11-12,17-18,21-23H2,1H3.

What are the key properties of methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate?

methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate has a molecular weight of 568.71 g/mol, XLogP of 5.62, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(2-benzoylanilino)-3-[4-[2-[(2-cyclopentyl-1-cyclopropyl-2-oxoethyl)amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 69141737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).