2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C31H32N2O4 — CID 57300144

IUPAC2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESCc1c(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2CCCc2ccccc2)ccc(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C31H32N2O4/c1-21-22(2)29(15-14-28(21)25-12-10-24(19-32)11-13-25)37-20-27-17-26(18-30(34)35)31(36)33(27)16-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-15,26-27H,6,9,16-18,20H2,1-2H3,(H,34,35)/t26-,27-/m0/s1
InChIKeyGTUBRVCYSAGNNI-SVBPBHIXSA-N
MW496.61 g/mol
LogP5.55
Rot. Bonds10

About 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 57300144) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
PubChem CID57300144
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Name2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESCc1c(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2CCCc2ccccc2)ccc(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C31H32N2O4/c1-21-22(2)29(15-14-28(21)25-12-10-24(19-32)11-13-25)37-20-27-17-26(18-30(34)35)31(36)33(27)16-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-15,26-27H,6,9,16-18,20H2,1-2H3,(H,34,35)/t26-,27-/m0/s1
InChIKeyGTUBRVCYSAGNNI-SVBPBHIXSA-N
XLogP5.55
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 57300144) is 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is Cc1c(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2CCCc2ccccc2)ccc(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is GTUBRVCYSAGNNI-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-21-22(2)29(15-14-28(21)25-12-10-24(19-32)11-13-25)37-20-27-17-26(18-30(34)35)31(36)33(27)16-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-15,26-27H,6,9,16-18,20H2,1-2H3,(H,34,35)/t26-,27-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 496.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-[[4-(4-cyanophenyl)-2,3-dimethylphenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57300144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).