(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

C24H28N4O5S — CID 3007207

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3nc(C)no3)C[C@@]2(C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C24H28N4O5S/c1-13-26-19(33-27-13)15-12-24(5,22(30)31)28(18(15)20-25-9-10-34-20)21(29)14-7-8-16(23(2,3)4)17(11-14)32-6/h7-11,15,18H,12H2,1-6H3,(H,30,31)/t15-,18+,24-/m0/s1
InChIKeyYMRXNQNFKBOBSU-MBSHLRGSSA-N
MW484.58 g/mol
LogP4.35
Rot. Bonds5

About (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 3007207) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID3007207
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3nc(C)no3)C[C@@]2(C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C24H28N4O5S/c1-13-26-19(33-27-13)15-12-24(5,22(30)31)28(18(15)20-25-9-10-34-20)21(29)14-7-8-16(23(2,3)4)17(11-14)32-6/h7-11,15,18H,12H2,1-6H3,(H,30,31)/t15-,18+,24-/m0/s1
InChIKeyYMRXNQNFKBOBSU-MBSHLRGSSA-N
XLogP4.35
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 3007207) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](c3nc(C)no3)C[C@@]2(C)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YMRXNQNFKBOBSU-MBSHLRGSSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-13-26-19(33-27-13)15-12-24(5,22(30)31)28(18(15)20-25-9-10-34-20)21(29)14-7-8-16(23(2,3)4)17(11-14)32-6/h7-11,15,18H,12H2,1-6H3,(H,30,31)/t15-,18+,24-/m0/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 484.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-2-methyl-4-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3007207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).