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

C30H33BrN2O4 — CID 133193070

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133193070) 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-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133193070
• Molecular Formula: C30H33BrN2O4
• Molecular Weight: 565.51 g/mol
• Exact Mass: 564.16
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H33BrN2O4/c1-30(2,3)32-29(35)25(17-21-8-5-4-6-9-21)33(19-23-10-7-11-24(31)16-23)28(34)15-13-22-12-14-26-27(18-22)37-20-36-26/h4-12,14,16,18,25H,13,15,17,19-20H2,1-3H3,(H,32,35)
• InChIKey: ZCMMASWBQYBUDS-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• 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-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133193070) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

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

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CCc1ccc2c(c1)OCO2.

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

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

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 565.51 g/mol, XLogP of 5.67, 9 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-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133193070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).