2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid

C26H30N2O4 — CID 58153796

IUPAC2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](CO)CC1=CCC=N1
InChIInChI=1S/C26H30N2O4/c1-2-3-10-25(30)28(22(18-29)16-21-7-6-15-27-21)17-19-11-13-20(14-12-19)23-8-4-5-9-24(23)26(31)32/h4-5,7-9,11-15,22,29H,2-3,6,10,16-18H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRKKIJFFIEVCJFW-QFIPXVFZSA-N
MW434.54 g/mol
LogP4.68
Rot. Bonds11

About 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid

2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid (PubChem CID 58153796) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid
PubChem CID58153796
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](CO)CC1=CCC=N1
InChIInChI=1S/C26H30N2O4/c1-2-3-10-25(30)28(22(18-29)16-21-7-6-15-27-21)17-19-11-13-20(14-12-19)23-8-4-5-9-24(23)26(31)32/h4-5,7-9,11-15,22,29H,2-3,6,10,16-18H2,1H3,(H,31,32)/t22-/m0/s1
InChIKeyRKKIJFFIEVCJFW-QFIPXVFZSA-N
XLogP4.68
TPSA90.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]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-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
CID 145030191
CID 145030191
2-[[4-[2-(N'-hydrazinylcarbamimidoyl)phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoic acid
CID 123607344
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
methyl 2-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 144597321
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
N-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-N-[(2S)-1-amino-3-oxopropan-2-yl]pentanamide
CID 126671892
2-(4-octylphenyl)benzoic acid
CID 23035037

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid (CID 58153796) is 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](CO)CC1=CCC=N1.
What is the InChIKey of 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid?
The InChIKey is RKKIJFFIEVCJFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-2-3-10-25(30)28(22(18-29)16-21-7-6-15-27-21)17-19-11-13-20(14-12-19)23-8-4-5-9-24(23)26(31)32/h4-5,7-9,11-15,22,29H,2-3,6,10,16-18H2,1H3,(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid?
2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid has a molecular weight of 434.54 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 58153796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).