[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

C23H21N5O3 — CID 7261397

IUPAC[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2ccccc2-n2cnnn2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H21N5O3/c1-15-13-20(16(2)28(15)18-9-5-4-6-10-18)22(29)17(3)31-23(30)19-11-7-8-12-21(19)27-14-24-25-26-27/h4-14,17H,1-3H3/t17-/m0/s1
InChIKeyAZDAGCDCBZZLOH-KRWDZBQOSA-N
MW415.45 g/mol
LogP3.50
Rot. Bonds6

About [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7261397) has the molecular formula C23H21N5O3 and a molecular weight of 415.45 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
PubChem CID7261397
Molecular FormulaC23H21N5O3
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
SMILESCc1cc(C(=O)[C@H](C)OC(=O)c2ccccc2-n2cnnn2)c(C)n1-c1ccccc1
InChIInChI=1S/C23H21N5O3/c1-15-13-20(16(2)28(15)18-9-5-4-6-10-18)22(29)17(3)31-23(30)19-11-7-8-12-21(19)27-14-24-25-26-27/h4-14,17H,1-3H3/t17-/m0/s1
InChIKeyAZDAGCDCBZZLOH-KRWDZBQOSA-N
XLogP3.50
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate 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

[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7890706
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7866458
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399486
[(2R)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 25492810
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 7399515
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7890265
[1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] pyrazine-2-carboxylate
CID 24980297
[(1R)-1-(4-methylphenyl)ethyl] 2-(tetrazol-1-yl)benzoate
CID 26667640
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 30825028
[1-(N-methylanilino)-1-oxopropan-2-yl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 18226718
[(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261666
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7261664

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate (CID 7261397) is [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is Cc1cc(C(=O)[C@H](C)OC(=O)c2ccccc2-n2cnnn2)c(C)n1-c1ccccc1.
What is the InChIKey of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is AZDAGCDCBZZLOH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N5O3/c1-15-13-20(16(2)28(15)18-9-5-4-6-10-18)22(29)17(3)31-23(30)19-11-7-8-12-21(19)27-14-24-25-26-27/h4-14,17H,1-3H3/t17-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate?
[(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 415.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7261397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).