(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid

C19H21N3O3S — CID 118780572

IUPAC(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](NC(=O)c2ccc(CSc3ccccn3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21N3O3S/c1-22-11-15(10-16(22)19(24)25)21-18(23)14-7-5-13(6-8-14)12-26-17-4-2-3-9-20-17/h2-9,15-16H,10-12H2,1H3,(H,21,23)(H,24,25)/t15-,16-/m0/s1
InChIKeyWIOHIIKFNMPKKJ-HOTGVXAUSA-N
MW371.46 g/mol
LogP2.26
Rot. Bonds6

About (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 118780572) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID118780572
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCN1C[C@@H](NC(=O)c2ccc(CSc3ccccn3)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H21N3O3S/c1-22-11-15(10-16(22)19(24)25)21-18(23)14-7-5-13(6-8-14)12-26-17-4-2-3-9-20-17/h2-9,15-16H,10-12H2,1H3,(H,21,23)(H,24,25)/t15-,16-/m0/s1
InChIKeyWIOHIIKFNMPKKJ-HOTGVXAUSA-N
XLogP2.26
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

N-(5-chloro-2-methylphenyl)-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 980324
(3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl)-[4-(pyridin-2-ylsulfanylmethyl)phenyl]methanone
CID 70776071
N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131905838
3-ethyl-1-methyl-4-[4-(pyridin-2-ylsulfanylmethyl)benzoyl]piperazin-2-one
CID 50948918
cis-(1R,3S)-3-[[4-(phenylsulfanylmethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 120678421
N-[2-[(2-methylimidazol-1-yl)methyl]phenyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 131940335
N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-(pyridin-2-ylsulfanylmethyl)benzamide
CID 50969609
(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
(2S,4S)-1-methyl-4-[(2-morpholin-4-ylbenzoyl)amino]pyrrolidine-2-carboxylic acid
CID 118763707

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid (CID 118780572) is (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid is CN1C[C@@H](NC(=O)c2ccc(CSc3ccccn3)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is WIOHIIKFNMPKKJ-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-22-11-15(10-16(22)19(24)25)21-18(23)14-7-5-13(6-8-14)12-26-17-4-2-3-9-20-17/h2-9,15-16H,10-12H2,1H3,(H,21,23)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 371.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-methyl-4-[[4-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118780572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).