phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate

C36H43NO6 — CID 153411976

About phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate

phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate (PubChem CID 153411976) has the molecular formula C36H43NO6 and a molecular weight of 585.74 g/mol. Its IUPAC name is phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 153411976
• Molecular Formula: C36H43NO6
• Molecular Weight: 585.74 g/mol
• Exact Mass: 585.31
• IUPAC Name: phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)c2ccccc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H43NO6/c1-24-20-26(21-25(2)32(24)42-36(6,7)33(39)43-35(3,4)5)18-19-28-22-37(34(40)41-29-16-12-9-13-17-29)23-30(28)31(38)27-14-10-8-11-15-27/h8-17,20-21,28,30H,18-19,22-23H2,1-7H3/t28-,30-/m0/s1
• InChIKey: WIAVEKVGXYPKDQ-JDXGNMNLSA-N
• XLogP: 7.37
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.74
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate (CID 153411976) is phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate is Cc1cc(CC[C@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)c2ccccc2)cc(C)c1OC(C)(C)C(=O)OC(C)(C)C.

What is the InChIKey of phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate?

The InChIKey is WIAVEKVGXYPKDQ-JDXGNMNLSA-N. The full InChI is InChI=1S/C36H43NO6/c1-24-20-26(21-25(2)32(24)42-36(6,7)33(39)43-35(3,4)5)18-19-28-22-37(34(40)41-29-16-12-9-13-17-29)23-30(28)31(38)27-14-10-8-11-15-27/h8-17,20-21,28,30H,18-19,22-23H2,1-7H3/t28-,30-/m0/s1.

What are the key properties of phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate?

phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 585.74 g/mol, XLogP of 7.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl (3R,4R)-3-benzoyl-4-[2-[3,5-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153411976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).