(2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid

C16H20N4O3S — CID 91835335

IUPAC(2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESCc1ccc2nc(SCC(=O)N[C@@H]3C[C@@H](C(=O)O)N(C)C3)[nH]c2c1
InChIInChI=1S/C16H20N4O3S/c1-9-3-4-11-12(5-9)19-16(18-11)24-8-14(21)17-10-6-13(15(22)23)20(2)7-10/h3-5,10,13H,6-8H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t10-,13+/m1/s1
InChIKeyVEKTXOWPGGGRRS-MFKMUULPSA-N
MW348.43 g/mol
LogP1.24
Rot. Bonds5

About (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid

(2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 91835335) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID91835335
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name(2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid
SMILESCc1ccc2nc(SCC(=O)N[C@@H]3C[C@@H](C(=O)O)N(C)C3)[nH]c2c1
InChIInChI=1S/C16H20N4O3S/c1-9-3-4-11-12(5-9)19-16(18-11)24-8-14(21)17-10-6-13(15(22)23)20(2)7-10/h3-5,10,13H,6-8H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t10-,13+/m1/s1
InChIKeyVEKTXOWPGGGRRS-MFKMUULPSA-N
XLogP1.24
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(1-benzylpyrrolidin-3-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 18201104
N-(1,1-dioxothian-4-yl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 91783867
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-phenylmethoxyacetamide
CID 51139881
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-(2-phenylpropyl)acetamide
CID 16524013
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 2651947
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
N-[(2S)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522885
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2522055
N-[(2R)-butan-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2522881
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2172545
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-[7-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]naphthalen-2-yl]acetamide
CID 17325035

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid (CID 91835335) is (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid is Cc1ccc2nc(SCC(=O)N[C@@H]3C[C@@H](C(=O)O)N(C)C3)[nH]c2c1.
What is the InChIKey of (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is VEKTXOWPGGGRRS-MFKMUULPSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-9-3-4-11-12(5-9)19-16(18-11)24-8-14(21)17-10-6-13(15(22)23)20(2)7-10/h3-5,10,13H,6-8H2,1-2H3,(H,17,21)(H,18,19)(H,22,23)/t10-,13+/m1/s1.
What are the key properties of (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 348.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-methyl-4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91835335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).