N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

C31H35FN2O4 — CID 133263203

About N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133263203) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133263203
• Molecular Formula: C31H35FN2O4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.26
• IUPAC Name: N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H35FN2O4/c1-31(2,3)33-30(36)26(19-22-9-5-4-6-10-22)34(21-24-11-7-8-12-25(24)32)29(35)16-14-23-13-15-27-28(20-23)38-18-17-37-27/h4-13,15,20,26H,14,16-19,21H2,1-3H3,(H,33,36)
• InChIKey: GPTFURPRPJDDDQ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide (CID 133263203) is N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is GPTFURPRPJDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-31(2,3)33-30(36)26(19-22-9-5-4-6-10-22)34(21-24-11-7-8-12-25(24)32)29(35)16-14-23-13-15-27-28(20-23)38-18-17-37-27/h4-13,15,20,26H,14,16-19,21H2,1-3H3,(H,33,36).

What are the key properties of N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 518.63 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).