(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

C22H26N6O2 — CID 42500560

IUPAC(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C22H26N6O2/c1-16-6-8-17(9-7-16)12-23-22(29)21-11-19(28-15-24-25-26-28)14-27(21)13-18-4-3-5-20(10-18)30-2/h3-10,15,19,21H,11-14H2,1-2H3,(H,23,29)/t19-,21-/m0/s1
InChIKeyYMYOXGXCTATPHS-FPOVZHCZSA-N
MW406.49 g/mol
LogP2.12
Rot. Bonds7

About (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (PubChem CID 42500560) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
PubChem CID42500560
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide
SMILESCOc1cccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C22H26N6O2/c1-16-6-8-17(9-7-16)12-23-22(29)21-11-19(28-15-24-25-26-28)14-27(21)13-18-4-3-5-20(10-18)30-2/h3-10,15,19,21H,11-14H2,1-2H3,(H,23,29)/t19-,21-/m0/s1
InChIKeyYMYOXGXCTATPHS-FPOVZHCZSA-N
XLogP2.12
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide (CID 42500560) is (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is COc1cccc(CN2C[C@@H](n3cnnn3)C[C@H]2C(=O)NCc2ccc(C)cc2)c1.
What is the InChIKey of (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is YMYOXGXCTATPHS-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-6-8-17(9-7-16)12-23-22(29)21-11-19(28-15-24-25-26-28)14-27(21)13-18-4-3-5-20(10-18)30-2/h3-10,15,19,21H,11-14H2,1-2H3,(H,23,29)/t19-,21-/m0/s1.
What are the key properties of (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-(tetrazol-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42500560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).