2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid

C28H38N2O4 — CID 57254366

IUPAC2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)CCCCc1ccc(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C28H38N2O4/c1-29(2)17-7-6-11-23-13-15-26(16-14-23)34-21-25-19-24(20-27(31)32)28(33)30(25)18-8-12-22-9-4-3-5-10-22/h3-5,9-10,13-16,24-25H,6-8,11-12,17-21H2,1-2H3,(H,31,32)/t24-,25-/m0/s1
InChIKeyDTMRXRSLHAONGD-DQEYMECFSA-N
MW466.62 g/mol
LogP4.27
Rot. Bonds14

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

2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (PubChem CID 57254366) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
PubChem CID57254366
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid
SMILESCN(C)CCCCc1ccc(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2CCCc2ccccc2)cc1
InChIInChI=1S/C28H38N2O4/c1-29(2)17-7-6-11-23-13-15-26(16-14-23)34-21-25-19-24(20-27(31)32)28(33)30(25)18-8-12-22-9-4-3-5-10-22/h3-5,9-10,13-16,24-25H,6-8,11-12,17-21H2,1-2H3,(H,31,32)/t24-,25-/m0/s1
InChIKeyDTMRXRSLHAONGD-DQEYMECFSA-N
XLogP4.27
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid (CID 57254366) is 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is CN(C)CCCCc1ccc(OC[C@@H]2C[C@@H](CC(=O)O)C(=O)N2CCCc2ccccc2)cc1.
What is the InChIKey of 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is DTMRXRSLHAONGD-DQEYMECFSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-29(2)17-7-6-11-23-13-15-26(16-14-23)34-21-25-19-24(20-27(31)32)28(33)30(25)18-8-12-22-9-4-3-5-10-22/h3-5,9-10,13-16,24-25H,6-8,11-12,17-21H2,1-2H3,(H,31,32)/t24-,25-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,5S)-5-[[4-[4-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 466.62 g/mol, XLogP of 4.27, 14 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-(dimethylamino)butyl]phenoxy]methyl]-2-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 57254366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).