(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

C21H26N4O4 — CID 118088747

IUPAC(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)cc2)n1
InChIInChI=1S/C21H26N4O4/c1-13-22-20(29-24-13)15-7-9-16(10-8-15)23-19(26)18-17(11-12-25(18)21(27)28)14-5-3-2-4-6-14/h7-10,14,17-18H,2-6,11-12H2,1H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyYWQUVUROQUVQLW-ROUUACIJSA-N
MW398.46 g/mol
LogP3.93
Rot. Bonds4

About (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid

(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 118088747) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID118088747
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
SMILESCc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)cc2)n1
InChIInChI=1S/C21H26N4O4/c1-13-22-20(29-24-13)15-7-9-16(10-8-15)23-19(26)18-17(11-12-25(18)21(27)28)14-5-3-2-4-6-14/h7-10,14,17-18H,2-6,11-12H2,1H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1
InChIKeyYWQUVUROQUVQLW-ROUUACIJSA-N
XLogP3.93
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid (CID 118088747) is (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is Cc1noc(-c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)O)cc2)n1.
What is the InChIKey of (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YWQUVUROQUVQLW-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-13-22-20(29-24-13)15-7-9-16(10-8-15)23-19(26)18-17(11-12-25(18)21(27)28)14-5-3-2-4-6-14/h7-10,14,17-18H,2-6,11-12H2,1H3,(H,23,26)(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid?
(2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118088747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).