benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid

C25H31BrN2O4 — CID 66705811

About benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid

benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 66705811) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 66705811
• Molecular Formula: C25H31BrN2O4
• Molecular Weight: 503.44 g/mol
• Exact Mass: 502.15
• IUPAC Name: benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid
• SMILES: CCC(C)(C)CC(=O)CNC(=O)C(Cc1ccc(Br)cc1)N(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C25H31BrN2O4/c1-4-25(2,3)15-21(29)16-27-23(30)22(14-18-10-12-20(26)13-11-18)28(24(31)32)17-19-8-6-5-7-9-19/h5-13,22H,4,14-17H2,1-3H3,(H,27,30)(H,31,32)
• InChIKey: SHGWXKHXZIXZQN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.44
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid (CID 66705811) is benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid is CCC(C)(C)CC(=O)CNC(=O)C(Cc1ccc(Br)cc1)N(Cc1ccccc1)C(=O)O.

What is the InChIKey of benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is SHGWXKHXZIXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-4-25(2,3)15-21(29)16-27-23(30)22(14-18-10-12-20(26)13-11-18)28(24(31)32)17-19-8-6-5-7-9-19/h5-13,22H,4,14-17H2,1-3H3,(H,27,30)(H,31,32).

What are the key properties of benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid?

benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 503.44 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[3-(4-bromophenyl)-1-[(4,4-dimethyl-2-oxohexyl)amino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 66705811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).