(2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C23H28N6O2 — CID 26322152

IUPAC(2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C23H28N6O2/c1-3-31-22-7-5-4-6-19(22)14-28-15-20(29-16-25-26-27-29)12-21(28)23(30)24-13-18-10-8-17(2)9-11-18/h4-11,16,20-21H,3,12-15H2,1-2H3,(H,24,30)/t20-,21-/m0/s1
InChIKeyHZAFALLIEODKGT-SFTDATJTSA-N
MW420.52 g/mol
LogP2.51
Rot. Bonds8

About (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 26322152) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID26322152
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name(2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C23H28N6O2/c1-3-31-22-7-5-4-6-19(22)14-28-15-20(29-16-25-26-27-29)12-21(28)23(30)24-13-18-10-8-17(2)9-11-18/h4-11,16,20-21H,3,12-15H2,1-2H3,(H,24,30)/t20-,21-/m0/s1
InChIKeyHZAFALLIEODKGT-SFTDATJTSA-N
XLogP2.51
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 26322152) is (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is CCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1.
What is the InChIKey of (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is HZAFALLIEODKGT-SFTDATJTSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-3-31-22-7-5-4-6-19(22)14-28-15-20(29-16-25-26-27-29)12-21(28)23(30)24-13-18-10-8-17(2)9-11-18/h4-11,16,20-21H,3,12-15H2,1-2H3,(H,24,30)/t20-,21-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 420.52 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-ethoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 26322152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).