(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

C27H37NO5S — CID 10323191

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1cccs1
InChIInChI=1S/C27H37NO5S/c1-17(2)14-27(25(30)31)15-19(16-32-6)23(22-9-8-12-34-22)28(27)24(29)18-10-11-20(26(3,4)5)21(13-18)33-7/h8-13,17,19,23H,14-16H2,1-7H3,(H,30,31)/t19-,23-,27+/m1/s1
InChIKeyRRMIYYMCRPJRQD-PSNDRKBRSA-N
MW487.66 g/mol
LogP5.77
Rot. Bonds8

About (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 10323191) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
PubChem CID10323191
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid
SMILESCOC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1cccs1
InChIInChI=1S/C27H37NO5S/c1-17(2)14-27(25(30)31)15-19(16-32-6)23(22-9-8-12-34-22)28(27)24(29)18-10-11-20(26(3,4)5)21(13-18)33-7/h8-13,17,19,23H,14-16H2,1-7H3,(H,30,31)/t19-,23-,27+/m1/s1
InChIKeyRRMIYYMCRPJRQD-PSNDRKBRSA-N
XLogP5.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid (CID 10323191) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1c1cccs1.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is RRMIYYMCRPJRQD-PSNDRKBRSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-17(2)14-27(25(30)31)15-19(16-32-6)23(22-9-8-12-34-22)28(27)24(29)18-10-11-20(26(3,4)5)21(13-18)33-7/h8-13,17,19,23H,14-16H2,1-7H3,(H,30,31)/t19-,23-,27+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 487.66 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(methoxymethyl)-2-(2-methylpropyl)-5-thiophen-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10323191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).