(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

C22H27N3O4 — CID 56757701

IUPAC(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ccncc2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C22H27N3O4/c1-4-22(21(27)28)13-18(20(26)24-14-15-9-11-23-12-10-15)19(25(22)2)16-5-7-17(29-3)8-6-16/h5-12,18-19H,4,13-14H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-,22-/m0/s1
InChIKeyWKPMNHMHVHDZER-IPJJNNNSSA-N
MW397.48 g/mol
LogP2.63
Rot. Bonds7

About (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (PubChem CID 56757701) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
PubChem CID56757701
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ccncc2)[C@H](c2ccc(OC)cc2)N1C
InChIInChI=1S/C22H27N3O4/c1-4-22(21(27)28)13-18(20(26)24-14-15-9-11-23-12-10-15)19(25(22)2)16-5-7-17(29-3)8-6-16/h5-12,18-19H,4,13-14H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-,22-/m0/s1
InChIKeyWKPMNHMHVHDZER-IPJJNNNSSA-N
XLogP2.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid (CID 56757701) is (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@H](C(=O)NCc2ccncc2)[C@H](c2ccc(OC)cc2)N1C.
What is the InChIKey of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WKPMNHMHVHDZER-IPJJNNNSSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-22(21(27)28)13-18(20(26)24-14-15-9-11-23-12-10-15)19(25(22)2)16-5-7-17(29-3)8-6-16/h5-12,18-19H,4,13-14H2,1-3H3,(H,24,26)(H,27,28)/t18-,19-,22-/m0/s1.
What are the key properties of (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 397.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-(pyridin-4-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56757701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).