2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H33BrN2O4 — CID 133259252

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259252) has the molecular formula C30H33BrN2O4 and a molecular weight of 565.51 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133259252
• Molecular Formula: C30H33BrN2O4
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.16
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H33BrN2O4/c1-3-21(2)32-30(35)26(17-22-7-5-4-6-8-22)33(19-24-9-13-25(31)14-10-24)29(34)16-12-23-11-15-27-28(18-23)37-20-36-27/h4-11,13-15,18,21,26H,3,12,16-17,19-20H2,1-2H3,(H,32,35)
• InChIKey: YIDBUAOLXCOKKC-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259252) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is YIDBUAOLXCOKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O4/c1-3-21(2)32-30(35)26(17-22-7-5-4-6-8-22)33(19-24-9-13-25(31)14-10-24)29(34)16-12-23-11-15-27-28(18-23)37-20-36-27/h4-11,13-15,18,21,26H,3,12,16-17,19-20H2,1-2H3,(H,32,35).

What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 565.51 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).