1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide

C31H40N2O4 — CID 77217431

About 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide

1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide (PubChem CID 77217431) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide
• PubChem CID: 77217431
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide
• SMILES: NC(=O)C1(C(=O)N(C(Cc2ccccc2)C2(O)CCC2)C(Cc2ccccc2)C2(O)CCC2)CCCC1
• InChI: InChI=1S/C31H40N2O4/c32-27(34)29(15-7-8-16-29)28(35)33(25(30(36)17-9-18-30)21-23-11-3-1-4-12-23)26(31(37)19-10-20-31)22-24-13-5-2-6-14-24/h1-6,11-14,25-26,36-37H,7-10,15-22H2,(H2,32,34)
• InChIKey: KFDFEJDYWHEABH-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 103.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide?

The IUPAC name of 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide (CID 77217431) is 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide.

What is the SMILES notation for 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide?

The canonical SMILES for 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide is NC(=O)C1(C(=O)N(C(Cc2ccccc2)C2(O)CCC2)C(Cc2ccccc2)C2(O)CCC2)CCCC1.

What is the InChIKey of 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide?

The InChIKey is KFDFEJDYWHEABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c32-27(34)29(15-7-8-16-29)28(35)33(25(30(36)17-9-18-30)21-23-11-3-1-4-12-23)26(31(37)19-10-20-31)22-24-13-5-2-6-14-24/h1-6,11-14,25-26,36-37H,7-10,15-22H2,(H2,32,34).

What are the key properties of 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide?

1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide has a molecular weight of 504.67 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N',1-N'-bis[1-(1-hydroxycyclobutyl)-2-phenylethyl]cyclopentane-1,1-dicarboxamide is sourced from PubChem (CID 77217431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).