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

C28H31N3O4 — CID 24894038

IUPAC4-[[(2R)-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-/m1/s1
InChIKeyQVRUIJIYOGIFFN-XMMPIXPASA-N
MW473.57 g/mol
LogP4.71
Rot. Bonds10

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

4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid (PubChem CID 24894038) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid
PubChem CID24894038
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name4-[[(2R)-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-/m1/s1
InChIKeyQVRUIJIYOGIFFN-XMMPIXPASA-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

Analyze 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-((4-Phenoxyanilino)carbonyl)benzoic acid
CID 736198
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-2-phenylacetamide
CID 23648315
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-3-(4-methylphenyl)-2-[(3-methylphenyl)formamido]propanamide
CID 23648320
(2S)-3-(4-methoxyphenyl)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]propanamide
CID 23648322
(2S)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-phenoxyphenyl)formamido]propanamide
CID 23648336
(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
N-[3-[[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]benzamide
CID 137553159
4-[(2,4-Difluorophenyl)carbonyl]-1-[4-({3-[(2R)-2-methyl-1-pyrrolidinyl]propyl)oxy)phenyl]-2-piperazinone, formate salt
CID 24748995
(2S)-N-{2-[(4-methoxyphenyl)amino]ethyl}-2-[(3-methylphenyl)formamido]-3-phenylpropanamide
CID 23648316
2-{[(Trans-4-Methylcyclohexyl)carbonyl](Propan-2-Yl)amino}-5-Phenoxybenzoic Acid
CID 71819718
4-(4-fluorobenzoyl)-1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]piperazin-2-one;formic acid
CID 24748991
formic acid;4-[4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxopiperazine-1-carbonyl]benzonitrile
CID 24748993

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid (CID 24894038) is 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R)-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-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
The InChIKey is QVRUIJIYOGIFFN-XMMPIXPASA-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-/m1/s1.
What are the key properties of 4-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid?
4-[[(2R)-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-[[(2R)-2-[[methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]amino]methyl]pyrrolidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 24894038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).