2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid

C31H37BrN2O6 — CID 58964724

About 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid

2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid (PubChem CID 58964724) has the molecular formula C31H37BrN2O6 and a molecular weight of 613.55 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid
• PubChem CID: 58964724
• Molecular Formula: C31H37BrN2O6
• Molecular Weight: 613.55 g/mol
• Exact Mass: 612.18
• IUPAC Name: 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid
• SMILES: C=CCc1cc(CN(CC(=O)O)Cc2nc(-c3cccc(Br)c3)oc2C)ccc1OC(C)(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H37BrN2O6/c1-8-10-22-15-21(13-14-26(22)39-31(6,7)29(37)40-30(3,4)5)17-34(19-27(35)36)18-25-20(2)38-28(33-25)23-11-9-12-24(32)16-23/h8-9,11-16H,1,10,17-19H2,2-7H3,(H,35,36)
• InChIKey: ADRLAHWKKFWMBG-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid?

The IUPAC name of 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid (CID 58964724) is 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid?

The canonical SMILES for 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid is C=CCc1cc(CN(CC(=O)O)Cc2nc(-c3cccc(Br)c3)oc2C)ccc1OC(C)(C)C(=O)OC(C)(C)C.

What is the InChIKey of 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid?

The InChIKey is ADRLAHWKKFWMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O6/c1-8-10-22-15-21(13-14-26(22)39-31(6,7)29(37)40-30(3,4)5)17-34(19-27(35)36)18-25-20(2)38-28(33-25)23-11-9-12-24(32)16-23/h8-9,11-16H,1,10,17-19H2,2-7H3,(H,35,36).

What are the key properties of 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid?

2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid has a molecular weight of 613.55 g/mol, XLogP of 6.73, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]methyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-3-prop-2-enylphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 58964724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).