(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide

C25H32BrN3O6S — CID 100569666

About (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide (PubChem CID 100569666) has the molecular formula C25H32BrN3O6S and a molecular weight of 582.52 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
• PubChem CID: 100569666
• Molecular Formula: C25H32BrN3O6S
• Molecular Weight: 582.52 g/mol
• Exact Mass: 581.12
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C25H32BrN3O6S/c1-4-5-11-27-25(31)18(2)28(16-19-7-6-8-20(26)14-19)24(30)17-29(36(3,32)33)21-9-10-22-23(15-21)35-13-12-34-22/h6-10,14-15,18H,4-5,11-13,16-17H2,1-3H3,(H,27,31)/t18-/m1/s1
• InChIKey: UHQQYIRMQOAHDQ-GOSISDBHSA-N
• XLogP: 3.32
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide (CID 100569666) is (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide?

The InChIKey is UHQQYIRMQOAHDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32BrN3O6S/c1-4-5-11-27-25(31)18(2)28(16-19-7-6-8-20(26)14-19)24(30)17-29(36(3,32)33)21-9-10-22-23(15-21)35-13-12-34-22/h6-10,14-15,18H,4-5,11-13,16-17H2,1-3H3,(H,27,31)/t18-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide has a molecular weight of 582.52 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100569666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).