(3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C25H25N3O4S — CID 53252975

IUPAC(3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2N2CCCC2=O)cs1
InChIInChI=1S/C25H25N3O4S/c1-27(24(32)18(15-23(30)31)14-17-8-3-2-4-9-17)25-26-20(16-33-25)19-10-5-6-11-21(19)28-13-7-12-22(28)29/h2-6,8-11,16,18H,7,12-15H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyWGAUWPJFRVKRGE-GOSISDBHSA-N
MW463.56 g/mol
LogP4.23
Rot. Bonds8

About (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 53252975) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID53252975
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name(3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2N2CCCC2=O)cs1
InChIInChI=1S/C25H25N3O4S/c1-27(24(32)18(15-23(30)31)14-17-8-3-2-4-9-17)25-26-20(16-33-25)19-10-5-6-11-21(19)28-13-7-12-22(28)29/h2-6,8-11,16,18H,7,12-15H2,1H3,(H,30,31)/t18-/m1/s1
InChIKeyWGAUWPJFRVKRGE-GOSISDBHSA-N
XLogP4.23
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 53252975) is (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2N2CCCC2=O)cs1.
What is the InChIKey of (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is WGAUWPJFRVKRGE-GOSISDBHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-27(24(32)18(15-23(30)31)14-17-8-3-2-4-9-17)25-26-20(16-33-25)19-10-5-6-11-21(19)28-13-7-12-22(28)29/h2-6,8-11,16,18H,7,12-15H2,1H3,(H,30,31)/t18-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 463.56 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[methyl-[4-[2-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 53252975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).