(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C31H28BrNO4 — CID 162661503

IUPAC(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1Cc1ccc(OCc2cccc(-c3ccccc3)c2-c2ccccc2)c(Br)c1
InChIInChI=1S/C31H28BrNO4/c32-27-16-21(18-33-19-25(34)17-28(33)31(35)36)14-15-29(27)37-20-24-12-7-13-26(22-8-3-1-4-9-22)30(24)23-10-5-2-6-11-23/h1-16,25,28,34H,17-20H2,(H,35,36)/t25-,28-/m0/s1
InChIKeyWYLNQEMIFAJKKJ-LSYYVWMOSA-N
MW558.47 g/mol
LogP6.38
Rot. Bonds8

About (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 162661503) has the molecular formula C31H28BrNO4 and a molecular weight of 558.47 g/mol. Its IUPAC name is (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID162661503
Molecular FormulaC31H28BrNO4
Molecular Weight558.47 g/mol
Exact Mass557.12
IUPAC Name(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1Cc1ccc(OCc2cccc(-c3ccccc3)c2-c2ccccc2)c(Br)c1
InChIInChI=1S/C31H28BrNO4/c32-27-16-21(18-33-19-25(34)17-28(33)31(35)36)14-15-29(27)37-20-24-12-7-13-26(22-8-3-1-4-9-22)30(24)23-10-5-2-6-11-23/h1-16,25,28,34H,17-20H2,(H,35,36)/t25-,28-/m0/s1
InChIKeyWYLNQEMIFAJKKJ-LSYYVWMOSA-N
XLogP6.38
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 162661503) is (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1Cc1ccc(OCc2cccc(-c3ccccc3)c2-c2ccccc2)c(Br)c1.
What is the InChIKey of (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is WYLNQEMIFAJKKJ-LSYYVWMOSA-N. The full InChI is InChI=1S/C31H28BrNO4/c32-27-16-21(18-33-19-25(34)17-28(33)31(35)36)14-15-29(27)37-20-24-12-7-13-26(22-8-3-1-4-9-22)30(24)23-10-5-2-6-11-23/h1-16,25,28,34H,17-20H2,(H,35,36)/t25-,28-/m0/s1.
What are the key properties of (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 558.47 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 162661503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).