methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate

C28H40BrNO6 — CID 58212702

About methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate (PubChem CID 58212702) has the molecular formula C28H40BrNO6 and a molecular weight of 566.53 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
• PubChem CID: 58212702
• Molecular Formula: C28H40BrNO6
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.20
• IUPAC Name: methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate
• SMILES: C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OCc2ccc(Br)cc2)C[C@H]1C(=O)OC
• InChI: InChI=1S/C28H40BrNO6/c1-6-7-8-9-10-11-21(16-25(31)36-28(2,3)4)26(32)30-18-23(17-24(30)27(33)34-5)35-19-20-12-14-22(29)15-13-20/h6,12-15,21,23-24H,1,7-11,16-19H2,2-5H3/t21-,23+,24+/m1/s1
• InChIKey: FKWKKPKYYZUQPP-NHTMILBNSA-N
• XLogP: 5.59
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?

The IUPAC name of methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate (CID 58212702) is methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate is C=CCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OCc2ccc(Br)cc2)C[C@H]1C(=O)OC.

What is the InChIKey of methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?

The InChIKey is FKWKKPKYYZUQPP-NHTMILBNSA-N. The full InChI is InChI=1S/C28H40BrNO6/c1-6-7-8-9-10-11-21(16-25(31)36-28(2,3)4)26(32)30-18-23(17-24(30)27(33)34-5)35-19-20-12-14-22(29)15-13-20/h6,12-15,21,23-24H,1,7-11,16-19H2,2-5H3/t21-,23+,24+/m1/s1.

What are the key properties of methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate?

methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 566.53 g/mol, XLogP of 5.59, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S)-4-[(4-bromophenyl)methoxy]-1-[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]non-8-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58212702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).