4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid

C28H31N3O4 — CID 44567868

IUPAC4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31N3O4/c1-30(19-24-6-5-17-31(24)18-21-9-11-22(12-10-21)28(33)34)20-27(32)29-23-13-15-26(16-14-23)35-25-7-3-2-4-8-25/h2-4,7-16,24H,5-6,17-20H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1
InChIKeyQVRUIJIYOGIFFN-DEOSSOPVSA-N
MW473.57 g/mol
LogP4.71
Rot. Bonds10

About 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid

4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 44567868) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID44567868
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
SMILESCN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCCN1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C28H31N3O4/c1-30(19-24-6-5-17-31(24)18-21-9-11-22(12-10-21)28(33)34)20-27(32)29-23-13-15-26(16-14-23)35-25-7-3-2-4-8-25/h2-4,7-16,24H,5-6,17-20H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1
InChIKeyQVRUIJIYOGIFFN-DEOSSOPVSA-N
XLogP4.71
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 44567868) is 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid is CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C[C@@H]1CCCN1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is QVRUIJIYOGIFFN-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-30(19-24-6-5-17-31(24)18-21-9-11-22(12-10-21)28(33)34)20-27(32)29-23-13-15-26(16-14-23)35-25-7-3-2-4-8-25/h2-4,7-16,24H,5-6,17-20H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid has a molecular weight of 473.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 44567868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).