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

C24H28N6O2 — CID 42538282

IUPAC(2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESC=CCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C24H28N6O2/c1-3-12-32-23-7-5-4-6-20(23)15-29-16-21(30-17-26-27-28-30)13-22(29)24(31)25-14-19-10-8-18(2)9-11-19/h3-11,17,21-22H,1,12-16H2,2H3,(H,25,31)/t21-,22-/m0/s1
InChIKeyHEPJEEJPLAUNSN-VXKWHMMOSA-N
MW432.53 g/mol
LogP2.68
Rot. Bonds9

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

(2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42538282) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42538282
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name(2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESC=CCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C24H28N6O2/c1-3-12-32-23-7-5-4-6-20(23)15-29-16-21(30-17-26-27-28-30)13-22(29)24(31)25-14-19-10-8-18(2)9-11-19/h3-11,17,21-22H,1,12-16H2,2H3,(H,25,31)/t21-,22-/m0/s1
InChIKeyHEPJEEJPLAUNSN-VXKWHMMOSA-N
XLogP2.68
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42538282) is (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is C=CCOc1ccccc1CN1C[C@@H](n2cnnn2)C[C@H]1C(=O)NCc1ccc(C)cc1.
What is the InChIKey of (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is HEPJEEJPLAUNSN-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-12-32-23-7-5-4-6-20(23)15-29-16-21(30-17-26-27-28-30)13-22(29)24(31)25-14-19-10-8-18(2)9-11-19/h3-11,17,21-22H,1,12-16H2,2H3,(H,25,31)/t21-,22-/m0/s1.
What are the key properties of (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 432.53 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2-prop-2-enoxyphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42538282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).