1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one

C36H40F2N2O5 — CID 159214281

IUPAC1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C36H40F2N2O5/c1-23-13-26(18-28(14-23)35(43)40-11-6-9-31(40)22-45-2)33(41)19-27(15-25-16-29(37)20-30(38)17-25)34(42)32-10-12-39(36(32)44)21-24-7-4-3-5-8-24/h3-5,7-8,13-14,16-18,20,27,31-32,34,42H,6,9-12,15,19,21-22H2,1-2H3/t27-,31-,32?,34+/m1/s1
InChIKeyKQWIEHLKIUTENA-QFWMIKMHSA-N
MW618.72 g/mol
LogP5.37
Rot. Bonds12

About 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one

1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one (PubChem CID 159214281) has the molecular formula C36H40F2N2O5 and a molecular weight of 618.72 g/mol. Its IUPAC name is 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one
PubChem CID159214281
Molecular FormulaC36H40F2N2O5
Molecular Weight618.72 g/mol
Exact Mass618.29
IUPAC Name1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one
SMILESCOC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCN(Cc3ccccc3)C2=O)c1
InChIInChI=1S/C36H40F2N2O5/c1-23-13-26(18-28(14-23)35(43)40-11-6-9-31(40)22-45-2)33(41)19-27(15-25-16-29(37)20-30(38)17-25)34(42)32-10-12-39(36(32)44)21-24-7-4-3-5-8-24/h3-5,7-8,13-14,16-18,20,27,31-32,34,42H,6,9-12,15,19,21-22H2,1-2H3/t27-,31-,32?,34+/m1/s1
InChIKeyKQWIEHLKIUTENA-QFWMIKMHSA-N
XLogP5.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one (CID 159214281) is 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one is COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C2CCN(Cc3ccccc3)C2=O)c1.
What is the InChIKey of 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one?
The InChIKey is KQWIEHLKIUTENA-QFWMIKMHSA-N. The full InChI is InChI=1S/C36H40F2N2O5/c1-23-13-26(18-28(14-23)35(43)40-11-6-9-31(40)22-45-2)33(41)19-27(15-25-16-29(37)20-30(38)17-25)34(42)32-10-12-39(36(32)44)21-24-7-4-3-5-8-24/h3-5,7-8,13-14,16-18,20,27,31-32,34,42H,6,9-12,15,19,21-22H2,1-2H3/t27-,31-,32?,34+/m1/s1.
What are the key properties of 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one?
1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one has a molecular weight of 618.72 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-1-hydroxy-4-[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylphenyl]-4-oxobutyl]pyrrolidin-2-one is sourced from PubChem (CID 159214281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).