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

C25H34N2O5S — CID 10457625

IUPAC(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C25H34N2O5S/c1-15(2)12-25(23(30)31)13-17(14-28)20(21-26-9-10-33-21)27(25)22(29)16-7-8-18(24(3,4)5)19(11-16)32-6/h7-11,15,17,20,28H,12-14H2,1-6H3,(H,30,31)/t17-,20-,25+/m1/s1
InChIKeyRYABBEKWQZSZSG-CVBYOTHMSA-N
MW474.62 g/mol
LogP4.51
Rot. Bonds7

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

(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (PubChem CID 10457625) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
PubChem CID10457625
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C
InChIInChI=1S/C25H34N2O5S/c1-15(2)12-25(23(30)31)13-17(14-28)20(21-26-9-10-33-21)27(25)22(29)16-7-8-18(24(3,4)5)19(11-16)32-6/h7-11,15,17,20,28H,12-14H2,1-6H3,(H,30,31)/t17-,20-,25+/m1/s1
InChIKeyRYABBEKWQZSZSG-CVBYOTHMSA-N
XLogP4.51
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid (CID 10457625) is (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-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)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is COc1cc(C(=O)N2[C@@H](c3nccs3)[C@@H](CO)C[C@@]2(CC(C)C)C(=O)O)ccc1C(C)(C)C.
What is the InChIKey of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is RYABBEKWQZSZSG-CVBYOTHMSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-15(2)12-25(23(30)31)13-17(14-28)20(21-26-9-10-33-21)27(25)22(29)16-7-8-18(24(3,4)5)19(11-16)32-6/h7-11,15,17,20,28H,12-14H2,1-6H3,(H,30,31)/t17-,20-,25+/m1/s1.
What are the key properties of (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 474.62 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-(hydroxymethyl)-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10457625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).